N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide

C13H12ClNOS — CID 81430199

IUPACN-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC/C=C/CCl)c1csc2ccccc12
InChIInChI=1S/C13H12ClNOS/c14-7-3-4-8-15-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-6,9H,7-8H2,(H,15,16)/b4-3+
InChIKeyPDDNVUJEEMYYMG-ONEGZZNKSA-N
MW265.77 g/mol
LogP3.43
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide

N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide (PubChem CID 81430199) has the molecular formula C13H12ClNOS and a molecular weight of 265.77 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide
PubChem CID81430199
Molecular FormulaC13H12ClNOS
Molecular Weight265.77 g/mol
Exact Mass265.03
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NC/C=C/CCl)c1csc2ccccc12
InChIInChI=1S/C13H12ClNOS/c14-7-3-4-8-15-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-6,9H,7-8H2,(H,15,16)/b4-3+
InChIKeyPDDNVUJEEMYYMG-ONEGZZNKSA-N
XLogP3.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chlorohexyl)-1-benzothiophene-3-carboxamide
CID 114008448
2-chloro-N-[(E)-4-chlorobut-2-enyl]benzamide
CID 81429750
N-[(4-fluorophenyl)methyl]-1-benzothiophene-3-carboxamide
CID 17173127
N-[2-(chloromethyl)phenyl]-1-benzothiophene-3-carboxamide
CID 114298566
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-carboxamide
CID 13058563
N-[3-(methylamino)propyl]-1-benzothiophene-3-carboxamide
CID 55012748
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-(pyridin-2-ylmethyl)-1-benzothiophene-3-carboxamide
CID 1247032
N-(2-methylsulfonylethyl)-1-benzothiophene-3-carboxamide
CID 60545184
N-(4-chloropentyl)-1-benzothiophene-3-carboxamide
CID 114147435
N-(4-bromo-2,2-dimethylbutyl)-1-benzothiophene-3-carboxamide
CID 106143938

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide (CID 81430199) is N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide is O=C(NC/C=C/CCl)c1csc2ccccc12.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide?
The InChIKey is PDDNVUJEEMYYMG-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12ClNOS/c14-7-3-4-8-15-13(16)11-9-17-12-6-2-1-5-10(11)12/h1-6,9H,7-8H2,(H,15,16)/b4-3+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide?
N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide has a molecular weight of 265.77 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 81430199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).