N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H20ClNOS — CID 102638218

IUPACN-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)C1Cc2ccccc2S1)C1CCCCC1Cl
InChIInChI=1S/C16H20ClNOS/c1-18(13-8-4-3-7-12(13)17)16(19)15-10-11-6-2-5-9-14(11)20-15/h2,5-6,9,12-13,15H,3-4,7-8,10H2,1H3
InChIKeySNEINYWKCQFOKX-UHFFFAOYSA-N
MW309.86 g/mol
LogP3.71
Rot. Bonds2

About N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 102638218) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID102638218
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCN(C(=O)C1Cc2ccccc2S1)C1CCCCC1Cl
InChIInChI=1S/C16H20ClNOS/c1-18(13-8-4-3-7-12(13)17)16(19)15-10-11-6-2-5-9-14(11)20-15/h2,5-6,9,12-13,15H,3-4,7-8,10H2,1H3
InChIKeySNEINYWKCQFOKX-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217681
N-methyl-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214070
N-methyl-N-piperidin-4-yl-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119443019
N-(3-hydroxyphenyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 107735819
(2S)-N-cyclobutyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99778566
N-(2-chlorocyclohexyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 102638117
cyclopropyl(2,3-dihydro-1-benzothiophen-2-yl)methanone
CID 130171257
2,3-dihydro-1-benzothiophene-2-carboxylate
CID 74756271
N-(2-chlorocyclohexyl)-2-(2-fluorophenyl)-N-methylacetamide
CID 102638052
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214197
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79214789
methyl (2R)-3-[[(2R)-2,3-dihydro-1-benzothiophene-2-carbonyl]-methylamino]-2-methylpropanoate
CID 94250151

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 102638218) is N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide is CN(C(=O)C1Cc2ccccc2S1)C1CCCCC1Cl.
What is the InChIKey of N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is SNEINYWKCQFOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-18(13-8-4-3-7-12(13)17)16(19)15-10-11-6-2-5-9-14(11)20-15/h2,5-6,9,12-13,15H,3-4,7-8,10H2,1H3.
What are the key properties of N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(2-chlorocyclohexyl)-N-methyl-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 3.71, 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-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 102638218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).