N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H14ClNOS — CID 114299762

IUPACN-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(CCl)cc1)C1Cc2ccccc2S1
InChIInChI=1S/C16H14ClNOS/c17-10-11-5-7-13(8-6-11)18-16(19)15-9-12-3-1-2-4-14(12)20-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyBVFDGEBDJIYMLZ-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.08
Rot. Bonds3

About N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 114299762) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID114299762
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC NameN-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(CCl)cc1)C1Cc2ccccc2S1
InChIInChI=1S/C16H14ClNOS/c17-10-11-5-7-13(8-6-11)18-16(19)15-9-12-3-1-2-4-14(12)20-15/h1-8,15H,9-10H2,(H,18,19)
InChIKeyBVFDGEBDJIYMLZ-UHFFFAOYSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(chloromethyl)phenyl]-2,3-dihydro-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-[4-(cyanomethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 112723316
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
3-[4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)phenyl]-2-methylpropanoic acid
CID 120541446
N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313014
N-(4-chloro-3-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217245
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592593
(2R)-N-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 40804538
(2R)-N-(2-hydroxyphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51489865
N-benzyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 17454302
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313177
N-(2-aminophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79207464
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42931163

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 114299762) is N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(CCl)cc1)C1Cc2ccccc2S1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is BVFDGEBDJIYMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c17-10-11-5-7-13(8-6-11)18-16(19)15-9-12-3-1-2-4-14(12)20-15/h1-8,15H,9-10H2,(H,18,19).
What are the key properties of N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 303.81 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114299762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).