N-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-chloro-3-(2,4-dichlorophenyl)-7,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxamide

Update Time: 2025-04-25 16:33:36

	Common Name	N-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-chloro-3-(2,4-dichlorophenyl)-7,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxamide	English Name	N-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-chloro-3-(2,4-dichlorophenyl)-7,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxamide
	CAS NO.	N/A	Molecular Weight	523.9
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₂H₁₇Cl₃N₄OS₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	N-(3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl)-11-chloro-3-(2,4-dichlorophenyl)-7,10-dithia-3,4-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,11-tetraene-5-carboxamide

Molecular Formula	C22H17Cl3N4OS2
Molecular Weight	523.9
Exact Mass	521.990937
LogP	6.40
Standard SMILES	O=C(NN1CC2C=CCC2C1)c1nn(-c2ccc(Cl)cc2Cl)c2c1SCc1sc(Cl)cc1-2
Canonical SMILES	C1C=CC2C1CN(C2)NC(=O)C3=NN(C4=C3SCC5=C4C=C(S5)Cl)C6=C(C=C(C=C6)Cl)Cl
Isomeric SMILES	C1C=CC2C1CN(C2)NC(=O)C3=NN(C4=C3SCC5=C4C=C(S5)Cl)C6=C(C=C(C=C6)Cl)Cl
Standard InChI Identifier	InChI=1S/C22H17Cl3N4OS2/c23-13-4-5-16(15(24)6-13)29-20-14-7-18(25)32-17(14)10-31-21(20)19(26-29)22(30)27-28-8-11-2-1-3-12(11)9-28/h1-2,4-7,11-12H,3,8-10H2,(H,27,30)
Standard InChI Key	ZVYHNDMICFMTCP-UHFFFAOYSA-N
Compound Complexity	778.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：1 Rotatable Bond Count：3 Heavy Atom Count：32 Total Chiral Atom Count：2 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：2 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：521.990937