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

C16H17Cl2NOS — CID 2402805

IUPAC3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H17Cl2NOS/c1-9-4-2-3-5-12(9)19-16(20)15-14(18)11-7-6-10(17)8-13(11)21-15/h6-9,12H,2-5H2,1H3,(H,19,20)/t9-,12-/m0/s1
InChIKeyXUJGIQQXIYOIOA-CABZTGNLSA-N
MW342.29 g/mol
LogP5.52
Rot. Bonds2

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

3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide (PubChem CID 2402805) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
PubChem CID2402805
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC Name3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C16H17Cl2NOS/c1-9-4-2-3-5-12(9)19-16(20)15-14(18)11-7-6-10(17)8-13(11)21-15/h6-9,12H,2-5H2,1H3,(H,19,20)/t9-,12-/m0/s1
InChIKeyXUJGIQQXIYOIOA-CABZTGNLSA-N
XLogP5.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide (CID 2402805) is 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide is C[C@H]1CCCC[C@@H]1NC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XUJGIQQXIYOIOA-CABZTGNLSA-N. The full InChI is InChI=1S/C16H17Cl2NOS/c1-9-4-2-3-5-12(9)19-16(20)15-14(18)11-7-6-10(17)8-13(11)21-15/h6-9,12H,2-5H2,1H3,(H,19,20)/t9-,12-/m0/s1.
What are the key properties of 3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(1S,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide has a molecular weight of 342.29 g/mol, XLogP of 5.52, 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,2S)-2-methylcyclohexyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2402805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).