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

C16H12ClNOS — CID 114298566

IUPACN-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1CCl)c1csc2ccccc12
InChIInChI=1S/C16H12ClNOS/c17-9-11-5-1-3-7-14(11)18-16(19)13-10-20-15-8-4-2-6-12(13)15/h1-8,10H,9H2,(H,18,19)
InChIKeyFEBYHSCTCOCTQB-UHFFFAOYSA-N
MW301.80 g/mol
LogP4.89
Rot. Bonds3

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

N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 114298566) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide
PubChem CID114298566
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC NameN-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1ccccc1CCl)c1csc2ccccc12
InChIInChI=1S/C16H12ClNOS/c17-9-11-5-1-3-7-14(11)18-16(19)13-10-20-15-8-4-2-6-12(13)15/h1-8,10H,9H2,(H,18,19)
InChIKeyFEBYHSCTCOCTQB-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'}

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Related Compounds

N-(2-acetylphenyl)-1-benzothiophene-3-carboxamide
CID 60704804
N-(2-cyanophenyl)-1-benzothiophene-3-carboxamide
CID 6468576
N-(2-ethyl-6-methylphenyl)-1-benzothiophene-3-carboxamide
CID 1247322
N-(6-chlorohexyl)-1-benzothiophene-3-carboxamide
CID 114008448
N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide
CID 81430199
N-(2,5-dichloro-4-methylphenyl)-1-benzothiophene-3-carboxamide
CID 66596334
N-[2-(chloromethyl)phenyl]quinoline-4-carboxamide
CID 114298272
N-[2-(chloromethyl)phenyl]thiophene-2-carboxamide
CID 114298046
N-(4-aminophenyl)-1-benzothiophene-3-carboxamide
CID 55012552
N-[2-(chloromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 114298249
2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 114021805
N-(2-chloro-4-cyanophenyl)-1-benzothiophene-3-carboxamide
CID 103811101

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide (CID 114298566) is N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide is O=C(Nc1ccccc1CCl)c1csc2ccccc12.
What is the InChIKey of N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is FEBYHSCTCOCTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c17-9-11-5-1-3-7-14(11)18-16(19)13-10-20-15-8-4-2-6-12(13)15/h1-8,10H,9H2,(H,18,19).
What are the key properties of N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide?
N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-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-3-carboxamide is sourced from PubChem (CID 114298566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).