3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide

C14H12ClN3OS — CID 13371083

IUPAC3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCn1ccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H12ClN3OS/c15-12-10-3-1-2-4-11(10)20-13(12)14(19)17-6-8-18-7-5-16-9-18/h1-5,7,9H,6,8H2,(H,17,19)
InChIKeyJIONFEMFUVFYOB-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 13371083) has the molecular formula C14H12ClN3OS and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide
PubChem CID13371083
Molecular FormulaC14H12ClN3OS
Molecular Weight305.79 g/mol
Exact Mass305.04
IUPAC Name3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCn1ccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H12ClN3OS/c15-12-10-3-1-2-4-11(10)20-13(12)14(19)17-6-8-18-7-5-16-9-18/h1-5,7,9H,6,8H2,(H,17,19)
InChIKeyJIONFEMFUVFYOB-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide (CID 13371083) is 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide is O=C(NCCn1ccnc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JIONFEMFUVFYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS/c15-12-10-3-1-2-4-11(10)20-13(12)14(19)17-6-8-18-7-5-16-9-18/h1-5,7,9H,6,8H2,(H,17,19).
What are the key properties of 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 305.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-imidazol-1-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 13371083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).