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

C15H14ClN3OS — CID 3152639

IUPAC3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H14ClN3OS/c16-13-11-4-1-2-5-12(11)21-14(13)15(20)18-6-3-8-19-9-7-17-10-19/h1-2,4-5,7,9-10H,3,6,8H2,(H,18,20)
InChIKeyNSZMAPXYHRDBAA-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.57
Rot. Bonds5

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

3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 3152639) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID3152639
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H14ClN3OS/c16-13-11-4-1-2-5-12(11)21-14(13)15(20)18-6-3-8-19-9-7-17-10-19/h1-2,4-5,7,9-10H,3,6,8H2,(H,18,20)
InChIKeyNSZMAPXYHRDBAA-UHFFFAOYSA-N
XLogP3.57
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide (CID 3152639) is 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide is O=C(NCCCn1ccnc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is NSZMAPXYHRDBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-13-11-4-1-2-5-12(11)21-14(13)15(20)18-6-3-8-19-9-7-17-10-19/h1-2,4-5,7,9-10H,3,6,8H2,(H,18,20).
What are the key properties of 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 319.82 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3152639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).