methyl 2-[2-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Update Time: 2025-04-25 16:51:01

	Common Name	methyl 2-[2-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate	English Name	methyl 2-[2-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
	CAS NO.	N/A	Molecular Weight	631.7
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₈H₂₉N₃O₈S₃	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	methyl 2-[2-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

Molecular Formula	C28H29N3O8S3
Molecular Weight	631.7
Exact Mass	631.11167841
LogP	4.80
Standard SMILES	C#CCn1c(=NC(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)sc2cc(C(=O)OC)ccc21
Canonical SMILES	CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CS(=O)(=O)CC(=O)N=C3N(C4=C(S3)C=C(C=C4)C(=O)OC)CC#C
Isomeric SMILES	CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CS(=O)(=O)CC(=O)N=C3N(C4=C(S3)C=C(C=C4)C(=O)OC)CC#C
Standard InChI Identifier	InChI=1S/C28H29N3O8S3/c1-4-13-31-19-12-11-17(26(34)38-3)14-21(19)41-28(31)30-23(33)16-42(36,37)15-22(32)29-25-24(27(35)39-5-2)18-9-7-6-8-10-20(18)40-25/h1,11-12,14H,5-10,13,15-16H2,2-3H3,(H,29,32)
Standard InChI Key	RIFFRTUGWMUDGE-UHFFFAOYSA-N
Compound Complexity	1240.00
computational chemistry	Hydrogen Bond Acceptor Count：10 Hydrogen Bond Donor Count：1 Rotatable Bond Count：11 Heavy Atom Count：42 Total Chiral Atom Count：0 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：631.11167841