3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide

C17H19Cl2NOS — CID 11913955

IUPAC3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H19Cl2NOS/c1-9-4-3-5-13(10(9)2)20-17(21)16-15(19)12-7-6-11(18)8-14(12)22-16/h6-10,13H,3-5H2,1-2H3,(H,20,21)/t9-,10-,13+/m1/s1
InChIKeyWVKPAUMSQIVGKI-BREBYQMCSA-N
MW356.32 g/mol
LogP5.76
Rot. Bonds2

About 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 11913955) has the molecular formula C17H19Cl2NOS and a molecular weight of 356.32 g/mol. Its IUPAC name is 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID11913955
Molecular FormulaC17H19Cl2NOS
Molecular Weight356.32 g/mol
Exact Mass355.06
IUPAC Name3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C17H19Cl2NOS/c1-9-4-3-5-13(10(9)2)20-17(21)16-15(19)12-7-6-11(18)8-14(12)22-16/h6-10,13H,3-5H2,1-2H3,(H,20,21)/t9-,10-,13+/m1/s1
InChIKeyWVKPAUMSQIVGKI-BREBYQMCSA-N
XLogP5.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

3,6-dichloro-N-[(1R,2R)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
CID 2402804
3,6-dichloro-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2405925
2,5-dichloro-N-(2,3-dimethylcyclohexyl)benzamide
CID 43007916
3-chloro-N-[(1R,2R)-2-[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]cyclohexyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 2377769
3,6-dichloro-N-piperidin-4-yl-1-benzothiophene-2-carboxamide
CID 119389377
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23848283
(3,6-dichloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 831513
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 119458580
5-chloro-N-(2,3-dimethylcyclohexyl)-2-(ethylamino)benzamide
CID 63500408
7-chloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 92901701
3-chloro-N-cyclohexyl-6-methoxy-1-benzothiophene-2-carboxamide
CID 675724
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide (CID 11913955) is 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WVKPAUMSQIVGKI-BREBYQMCSA-N. The full InChI is InChI=1S/C17H19Cl2NOS/c1-9-4-3-5-13(10(9)2)20-17(21)16-15(19)12-7-6-11(18)8-14(12)22-16/h6-10,13H,3-5H2,1-2H3,(H,20,21)/t9-,10-,13+/m1/s1.
What are the key properties of 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 356.32 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11913955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).