N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide

C16H12ClNOS — CID 114298249

IUPACN-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1CCl)c1cc2ccccc2s1
InChIInChI=1S/C16H12ClNOS/c17-10-12-6-1-3-7-13(12)18-16(19)15-9-11-5-2-4-8-14(11)20-15/h1-9H,10H2,(H,18,19)
InChIKeySCYSJRFFAWRBMF-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.89
Rot. Bonds3

About N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide

N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 114298249) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID114298249
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC NameN-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccccc1CCl)c1cc2ccccc2s1
InChIInChI=1S/C16H12ClNOS/c17-10-12-6-1-3-7-13(12)18-16(19)15-9-11-5-2-4-8-14(11)20-15/h1-9H,10H2,(H,18,19)
InChIKeySCYSJRFFAWRBMF-UHFFFAOYSA-N
XLogP4.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 51250610
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-benzothiophene-2-carboxamide
CID 61406615
N-[2-(chloromethyl)phenyl]thiophene-2-carboxamide
CID 114298046
N-(2-naphthalen-2-ylphenyl)-1-benzothiophene-2-carboxamide
CID 142723952
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345
N-[2-(bromomethyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 114309702
N-[2-(chloromethyl)phenyl]naphthalene-2-carboxamide
CID 114298463
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-[2-[[[(2S)-1-cyclopentylpropan-2-yl]amino]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 68948097
N-[2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 90562217
(1-benzothiophene-2-carbonylamino)urea
CID 57488392
N-(2,6-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 27844987

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide (CID 114298249) is N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccccc1CCl)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SCYSJRFFAWRBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c17-10-12-6-1-3-7-13(12)18-16(19)15-9-11-5-2-4-8-14(11)20-15/h1-9H,10H2,(H,18,19).
What are the key properties of N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide?
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 301.80 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114298249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).