N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide

C16H18ClNOS — CID 102638117

IUPACN-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1cc2ccccc2s1)C1CCCCC1Cl
InChIInChI=1S/C16H18ClNOS/c1-18(13-8-4-3-7-12(13)17)16(19)15-10-11-6-2-5-9-14(11)20-15/h2,5-6,9-10,12-13H,3-4,7-8H2,1H3
InChIKeyDAAPGIBSLYRYDO-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.52
Rot. Bonds2

About N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide

N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 102638117) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID102638117
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC NameN-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)c1cc2ccccc2s1)C1CCCCC1Cl
InChIInChI=1S/C16H18ClNOS/c1-18(13-8-4-3-7-12(13)17)16(19)15-10-11-6-2-5-9-14(11)20-15/h2,5-6,9-10,12-13H,3-4,7-8H2,1H3
InChIKeyDAAPGIBSLYRYDO-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 102638117) is N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide is CN(C(=O)c1cc2ccccc2s1)C1CCCCC1Cl.
What is the InChIKey of N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is DAAPGIBSLYRYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-18(13-8-4-3-7-12(13)17)16(19)15-10-11-6-2-5-9-14(11)20-15/h2,5-6,9-10,12-13H,3-4,7-8H2,1H3.
What are the key properties of N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide?
N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 307.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 102638117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).