N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C17H14ClNOS — CID 114302345

IUPACN-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(CCl)c1)c1cc2ccccc2s1
InChIInChI=1S/C17H14ClNOS/c18-10-12-4-3-5-13(8-12)11-19-17(20)16-9-14-6-1-2-7-15(14)21-16/h1-9H,10-11H2,(H,19,20)
InChIKeyJWYVYWHABDYWNI-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.57
Rot. Bonds4

About N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 114302345) has the molecular formula C17H14ClNOS and a molecular weight of 315.83 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID114302345
Molecular FormulaC17H14ClNOS
Molecular Weight315.83 g/mol
Exact Mass315.05
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1cccc(CCl)c1)c1cc2ccccc2s1
InChIInChI=1S/C17H14ClNOS/c18-10-12-4-3-5-13(8-12)11-19-17(20)16-9-14-6-1-2-7-15(14)21-16/h1-9H,10-11H2,(H,19,20)
InChIKeyJWYVYWHABDYWNI-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.57
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-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113272815
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2810328
N-[4-[(1-benzothiophene-2-carbonylamino)methyl]phenyl]furan-2-carboxamide
CID 51327730
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919647
N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 26445074
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 114302345) is N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1cccc(CCl)c1)c1cc2ccccc2s1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JWYVYWHABDYWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS/c18-10-12-4-3-5-13(8-12)11-19-17(20)16-9-14-6-1-2-7-15(14)21-16/h1-9H,10-11H2,(H,19,20).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 315.83 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114302345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).