N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide

C16H20ClNOS — CID 107157129

IUPACN-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)CC(Cl)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H20ClNOS/c1-16(2,3)9-12(17)10-18-15(19)14-8-11-6-4-5-7-13(11)20-14/h4-8,12H,9-10H2,1-3H3,(H,18,19)
InChIKeyNFCABIAPQLYRHQ-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.67
Rot. Bonds4

About N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide

N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide (PubChem CID 107157129) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
PubChem CID107157129
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)CC(Cl)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C16H20ClNOS/c1-16(2,3)9-12(17)10-18-15(19)14-8-11-6-4-5-7-13(11)20-14/h4-8,12H,9-10H2,1-3H3,(H,18,19)
InChIKeyNFCABIAPQLYRHQ-UHFFFAOYSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107256
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 51195690
N-(2-cyano-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 113372729

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide (CID 107157129) is N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide is CC(C)(C)CC(Cl)CNC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NFCABIAPQLYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-16(2,3)9-12(17)10-18-15(19)14-8-11-6-4-5-7-13(11)20-14/h4-8,12H,9-10H2,1-3H3,(H,18,19).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide?
N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide has a molecular weight of 309.86 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 107157129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).