7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

C21H15ClN2O3S2 — CID 46261821

IUPAC7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESN#CCCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H15ClN2O3S2/c22-15-7-8-17-19(12-15)29(26,27)13-14-11-18(28-20(14)17)21(25)24(10-4-9-23)16-5-2-1-3-6-16/h1-3,5-8,11-12H,4,10,13H2
InChIKeyORTVDRMPOLJUCC-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.92
Rot. Bonds4

About 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 46261821) has the molecular formula C21H15ClN2O3S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID46261821
Molecular FormulaC21H15ClN2O3S2
Molecular Weight442.95 g/mol
Exact Mass442.02
IUPAC Name7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESN#CCCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1ccccc1
InChIInChI=1S/C21H15ClN2O3S2/c22-15-7-8-17-19(12-15)29(26,27)13-14-11-18(28-20(14)17)21(25)24(10-4-9-23)16-5-2-1-3-6-16/h1-3,5-8,11-12H,4,10,13H2
InChIKeyORTVDRMPOLJUCC-UHFFFAOYSA-N
XLogP4.92
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-5,5-dioxo-N-phenyl-N-prop-2-enyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602689
7-chloro-N-methyl-5,5-dioxo-N-[3-(trifluoromethyl)phenyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602672
7-chloro-N-(furan-2-ylmethyl)-N-(3-methylbutyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602756
azepan-1-yl-(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)methanone
CID 23602624
7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602751
7-chloro-N-(4-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602657
N-(3,4-dimethylphenyl)-N-ethyl-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602454
ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
CID 23602745
2-(3-chlorophenyl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 62504093
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 23602666
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
CID 23602626
N-(2-cyanoethyl)-3,4-difluoro-N-phenylbenzamide
CID 24702771

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 46261821) is 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is N#CCCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)c1ccccc1.
What is the InChIKey of 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is ORTVDRMPOLJUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S2/c22-15-7-8-17-19(12-15)29(26,27)13-14-11-18(28-20(14)17)21(25)24(10-4-9-23)16-5-2-1-3-6-16/h1-3,5-8,11-12H,4,10,13H2.
What are the key properties of 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 442.95 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 46261821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).