N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide

C18H16ClNOS — CID 46591274

IUPACN-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C18H16ClNOS/c1-12(13-7-5-8-15(19)10-13)20(2)18(21)17-11-14-6-3-4-9-16(14)22-17/h3-12H,1-2H3
InChIKeyKMCZZPVWEKKTAL-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.39
Rot. Bonds3

About N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide

N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 46591274) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID46591274
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)c1cc2ccccc2s1
InChIInChI=1S/C18H16ClNOS/c1-12(13-7-5-8-15(19)10-13)20(2)18(21)17-11-14-6-3-4-9-16(14)22-17/h3-12H,1-2H3
InChIKeyKMCZZPVWEKKTAL-UHFFFAOYSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-[1-(2-prop-2-enylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 89299996
3-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 61139721
N-[1-(3-chlorophenyl)ethyl]-N,5-dimethylpyrazine-2-carboxamide
CID 47161938
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
2-amino-6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzamide
CID 63659864
N-[1-(3-chlorophenyl)ethyl]-N,2,3-trimethylquinoxaline-6-carboxamide
CID 46591279
4-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 62978573
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
3-amino-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-N-methylbenzamide
CID 61139880
N-[1-(3-chlorophenyl)ethyl]-2-fluoro-4-hydroxy-N-methylbenzamide
CID 104928613
6-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 62978574
6-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridazine-3-carboxamide
CID 62978753

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 46591274) is N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide is CC(c1cccc(Cl)c1)N(C)C(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is KMCZZPVWEKKTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-12(13-7-5-8-15(19)10-13)20(2)18(21)17-11-14-6-3-4-9-16(14)22-17/h3-12H,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 329.85 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46591274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).