3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide

C15H13ClFN3OS — CID 13371081

IUPAC3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H13ClFN3OS/c16-13-11-3-2-10(17)8-12(11)22-14(13)15(21)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9H,1,4,6H2,(H,19,21)
InChIKeyDWKTWQLIHBJLDY-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.71
Rot. Bonds5

About 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 13371081) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID13371081
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H13ClFN3OS/c16-13-11-3-2-10(17)8-12(11)22-14(13)15(21)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9H,1,4,6H2,(H,19,21)
InChIKeyDWKTWQLIHBJLDY-UHFFFAOYSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.71
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-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide (CID 13371081) is 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide is O=C(NCCCn1ccnc1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DWKTWQLIHBJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c16-13-11-3-2-10(17)8-12(11)22-14(13)15(21)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9H,1,4,6H2,(H,19,21).
What are the key properties of 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 337.81 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 13371081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).