7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C20H22ClNO3S2 — CID 92901701

IUPAC7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C20H22ClNO3S2/c1-11-4-3-5-16(12(11)2)22-20(23)17-8-13-10-27(24,25)18-9-14(21)6-7-15(18)19(13)26-17/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,22,23)/t11-,12-,16+/m1/s1
InChIKeyUAZGGIDTDZMTQK-HSMVNMDESA-N
MW423.99 g/mol
LogP4.91
Rot. Bonds2

About 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 92901701) has the molecular formula C20H22ClNO3S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID92901701
Molecular FormulaC20H22ClNO3S2
Molecular Weight423.99 g/mol
Exact Mass423.07
IUPAC Name7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C20H22ClNO3S2/c1-11-4-3-5-16(12(11)2)22-20(23)17-8-13-10-27(24,25)18-9-14(21)6-7-15(18)19(13)26-17/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,22,23)/t11-,12-,16+/m1/s1
InChIKeyUAZGGIDTDZMTQK-HSMVNMDESA-N
XLogP4.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide with MolForge

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Related Compounds

7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602751
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
CID 23602626
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
7-chloro-N-(4-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602657
7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602611
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 129422145
3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 11913955
5-chloro-N-(2,3-dimethylcyclohexyl)-2-(ethylamino)benzamide
CID 63500408
5-bromo-N-(2,3-dimethylcyclohexyl)-4-methylthiophene-2-carboxamide
CID 79999575
N-(2,3-dimethylcyclohexyl)thiophene-2-carboxamide
CID 4072672
5-chloro-N-(2,3-dimethylcyclopentyl)-2-hydrazinylbenzamide
CID 64920702
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 92901701) is 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2.
What is the InChIKey of 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is UAZGGIDTDZMTQK-HSMVNMDESA-N. The full InChI is InChI=1S/C20H22ClNO3S2/c1-11-4-3-5-16(12(11)2)22-20(23)17-8-13-10-27(24,25)18-9-14(21)6-7-15(18)19(13)26-17/h6-9,11-12,16H,3-5,10H2,1-2H3,(H,22,23)/t11-,12-,16+/m1/s1.
What are the key properties of 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 423.99 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 92901701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).