3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide

C16H16ClN3OS — CID 13371086

IUPAC3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCCn1ccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClN3OS/c17-14-12-5-1-2-6-13(12)22-15(14)16(21)19-7-3-4-9-20-10-8-18-11-20/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,19,21)
InChIKeyJXJTUIRJFXTYNJ-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.96
Rot. Bonds6

About 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 13371086) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID13371086
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCCn1ccnc1)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H16ClN3OS/c17-14-12-5-1-2-6-13(12)22-15(14)16(21)19-7-3-4-9-20-10-8-18-11-20/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,19,21)
InChIKeyJXJTUIRJFXTYNJ-UHFFFAOYSA-N
XLogP3.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.96
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-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide (CID 13371086) is 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide is O=C(NCCCCn1ccnc1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is JXJTUIRJFXTYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c17-14-12-5-1-2-6-13(12)22-15(14)16(21)19-7-3-4-9-20-10-8-18-11-20/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,19,21).
What are the key properties of 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-imidazol-1-ylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 13371086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).