1-[(6S)-3-pentylsulfanyl-6-[(Z)-2-thiophen-2-ylethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

Update Time: 2025-04-25 16:57:07

	Common Name	1-[(6S)-3-pentylsulfanyl-6-[(Z)-2-thiophen-2-ylethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone	English Name	1-[(6S)-3-pentylsulfanyl-6-[(Z)-2-thiophen-2-ylethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
	CAS NO.	N/A	Molecular Weight	452.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₃H₂₄N₄O₂S₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	1-[(6S)-3-pentylsulfanyl-6-[(Z)-2-thiophen-2-ylethenyl]-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

Molecular Formula	C23H24N4O2S2
Molecular Weight	452.6
Exact Mass	452.13406837
LogP	4.90
Standard SMILES	CCCCCSc1nnc2c(n1)OC(C=Cc1cccs1)N(C(C)=O)c1ccccc1-2
Canonical SMILES	CCCCCSC1=NC2=C(C3=CC=CC=C3N(C(O2)C=CC4=CC=CS4)C(=O)C)N=N1
Isomeric SMILES	CCCCCSC1=NC2=C(C3=CC=CC=C3N([C@@H](O2)/C=C\C4=CC=CS4)C(=O)C)N=N1
Standard InChI Identifier	InChI=1S/C23H24N4O2S2/c1-3-4-7-14-31-23-24-22-21(25-26-23)18-10-5-6-11-19(18)27(16(2)28)20(29-22)13-12-17-9-8-15-30-17/h5-6,8-13,15,20H,3-4,7,14H2,1-2H3/b13-12-/t20-/m0/s1
Standard InChI Key	JUOSNLMRNCACAJ-CBUFDYBVSA-N
Compound Complexity	622.00
computational chemistry	Hydrogen Bond Acceptor Count：7 Hydrogen Bond Donor Count：0 Rotatable Bond Count：7 Heavy Atom Count：31 Total Chiral Atom Count：1 Defined Chiral Atom Count：1 Undefined Chiral Atom Count：0 Total Chiral Bond Count：1 Defined Chiral Bond Count：1 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：452.13406837