N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide

C16H15ClFNOS — CID 90769889

IUPACN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2csc3ccccc23)CC1F
InChIInChI=1S/C16H15ClFNOS/c1-9-6-12(17)14(7-13(9)18)19-16(20)11-8-21-15-5-3-2-4-10(11)15/h2-5,8,12-14H,1,6-7H2,(H,19,20)
InChIKeyWULCJRPOLKEEHE-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.30
Rot. Bonds2

About N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide

N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide (PubChem CID 90769889) has the molecular formula C16H15ClFNOS and a molecular weight of 323.82 g/mol. Its IUPAC name is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
PubChem CID90769889
Molecular FormulaC16H15ClFNOS
Molecular Weight323.82 g/mol
Exact Mass323.05
IUPAC NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2csc3ccccc23)CC1F
InChIInChI=1S/C16H15ClFNOS/c1-9-6-12(17)14(7-13(9)18)19-16(20)11-8-21-15-5-3-2-4-10(11)15/h2-5,8,12-14H,1,6-7H2,(H,19,20)
InChIKeyWULCJRPOLKEEHE-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichloro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
CID 90746524
N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-5-methyl-1-benzothiophene-3-carboxamide
CID 91115030
N-(3-aminocyclopentyl)-1-benzothiophene-3-carboxamide
CID 115272862
N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-6-fluoro-1-methylindole-3-carboxamide
CID 91521457
cis-(1R,3S)-3-(1-benzothiophene-3-carbonylamino)cyclopentane-1-carboxylic acid
CID 106320846
N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide
CID 154875780
4-(1-benzothiophene-3-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79209011
N-[(1R,2R)-2-methylsulfonylcyclohexyl]-1-benzothiophene-3-carboxamide
CID 122158928
N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
CID 79688085
N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]-1-benzothiophene-3-carboxamide
CID 24871627
N-(1-methylpiperidin-4-yl)-1-benzothiophene-3-carboxamide
CID 25236399
N-(3,3-dimethylcyclopentyl)-1-benzothiophene-3-carboxamide
CID 114550457

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide (CID 90769889) is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide is C=C1CC(Cl)C(NC(=O)c2csc3ccccc23)CC1F.
What is the InChIKey of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
The InChIKey is WULCJRPOLKEEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNOS/c1-9-6-12(17)14(7-13(9)18)19-16(20)11-8-21-15-5-3-2-4-10(11)15/h2-5,8,12-14H,1,6-7H2,(H,19,20).
What are the key properties of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide?
N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide has a molecular weight of 323.82 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 90769889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).