7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C21H25ClN2O3S2 — CID 23602751

IUPAC7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)C1CCCCC1
InChIInChI=1S/C21H25ClN2O3S2/c1-24(16-5-3-2-4-6-16)10-9-23-21(25)18-11-14-13-29(26,27)19-12-15(22)7-8-17(19)20(14)28-18/h7-8,11-12,16H,2-6,9-10,13H2,1H3,(H,23,25)
InChIKeyJRFFAYGFTLGJOL-UHFFFAOYSA-N
MW453.03 g/mol
LogP4.35
Rot. Bonds5

About 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602751) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602751
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC Name7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN(CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)C1CCCCC1
InChIInChI=1S/C21H25ClN2O3S2/c1-24(16-5-3-2-4-6-16)10-9-23-21(25)18-11-14-13-29(26,27)19-12-15(22)7-8-17(19)20(14)28-18/h7-8,11-12,16H,2-6,9-10,13H2,1H3,(H,23,25)
InChIKeyJRFFAYGFTLGJOL-UHFFFAOYSA-N
XLogP4.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602693
7-chloro-N-(4-ethylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602657
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
CID 23602626
7-chloro-N-(3-fluoro-4-methylphenyl)-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602611
5-chloro-N-[2-[cyclopentyl(methyl)amino]ethyl]-2-(methylamino)benzamide
CID 63316487
7-chloro-N-(2-cyanoethyl)-5,5-dioxo-N-phenyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 46261821
N-[2-[cyclohexyl(methyl)amino]ethyl]thiophene-2-carboxamide
CID 86848703
N-[2-[cyclohexyl(methyl)amino]ethyl]-5-cyclopropylthieno[2,3-c]pyrrole-2-carboxamide
CID 53191585
7-bromo-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 138805635
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 62977734
5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-(ethylamino)benzamide
CID 62978216
N-[2-[cyclopentyl(methyl)amino]ethyl]-3,4-dihydroxybenzamide
CID 103956034

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602751) is 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CN(CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2)C1CCCCC1.
What is the InChIKey of 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is JRFFAYGFTLGJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S2/c1-24(16-5-3-2-4-6-16)10-9-23-21(25)18-11-14-13-29(26,27)19-12-15(22)7-8-17(19)20(14)28-18/h7-8,11-12,16H,2-6,9-10,13H2,1H3,(H,23,25).
What are the key properties of 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 453.03 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).