ethyl 2-[[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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

	Common Name	ethyl 2-[[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate	English Name	ethyl 2-[[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
	CAS NO.	N/A	Molecular Weight	554.1
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₈H₂₈ClN₃O₅S	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	ethyl 2-[[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

Molecular Formula	C28H28ClN3O5S
Molecular Weight	554.1
Exact Mass	553.1438199
LogP	7.10
Standard SMILES	CCOC(=O)c1c(NC(=O)C(=O)NN=Cc2cccc(OCc3ccc(Cl)cc3)c2)sc2c1CCCCC2
Canonical SMILES	CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C(=O)NN=CC3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl
Isomeric SMILES	CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C(=O)NN=CC3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl
Standard InChI Identifier	InChI=1S/C28H28ClN3O5S/c1-2-36-28(35)24-22-9-4-3-5-10-23(22)38-27(24)31-25(33)26(34)32-30-16-19-7-6-8-21(15-19)37-17-18-11-13-20(29)14-12-18/h6-8,11-16H,2-5,9-10,17H2,1H3,(H,31,33)(H,32,34)
Standard InChI Key	NRFNZVGBKCORAR-UHFFFAOYSA-N
Compound Complexity	837.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：2 Rotatable Bond Count：9 Heavy Atom Count：38 Total Chiral Atom Count：0 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：0 Total Chiral Bond Count：1 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：1 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：553.1438199