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

C15H13ClFN3OS — CID 2970626

IUPAC3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C15H13ClFN3OS/c16-13-12-10(17)3-1-4-11(12)22-14(13)15(21)19-5-2-7-20-8-6-18-9-20/h1,3-4,6,8-9H,2,5,7H2,(H,19,21)
InChIKeyWFGSMGOBPKPFHM-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.71
Rot. Bonds5

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

3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 2970626) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID2970626
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCn1ccnc1)c1sc2cccc(F)c2c1Cl
InChIInChI=1S/C15H13ClFN3OS/c16-13-12-10(17)3-1-4-11(12)22-14(13)15(21)19-5-2-7-20-8-6-18-9-20/h1,3-4,6,8-9H,2,5,7H2,(H,19,21)
InChIKeyWFGSMGOBPKPFHM-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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Related Compounds

3-chloro-N-[3-(1H-imidazol-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 3152639
Azole, 8
CID 53348138
N-(3-imidazol-1-ylpropyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4786895
3-chloro-N-[3-(1-imidazolyl)propyl]-6-nitro-1-benzothiophene-2-carboxamide
CID 2933863
N-[3-(1H-imidazol-1-yl)propyl]-1-benzothiophene-3-carboxamide
CID 2970959
5-Chloro-benzo[b]thiophene-2-carboxylic acid (3-imidazol-1-yl-propyl)-amide
CID 13371082
3-Chloro-4-fluorobenzo[b]thiophen-2-yl 4-pyrimidin-2-ylpiperazinyl ketone
CID 1246051
N-[3-(1H-imidazol-1-yl)propyl]-4-methyl-5-phenyl-2-thiophenecarboxamide
CID 2970793
(4-Fluoro-1-benzothiophen-2-yl)-[3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 53624176
N-[3-(1H-imidazol-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2971562
3-chloro-N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 3683313
N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 51194992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide (CID 2970626) is 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide is O=C(NCCCn1ccnc1)c1sc2cccc(F)c2c1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WFGSMGOBPKPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c16-13-12-10(17)3-1-4-11(12)22-14(13)15(21)19-5-2-7-20-8-6-18-9-20/h1,3-4,6,8-9H,2,5,7H2,(H,19,21).
What are the key properties of 3-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide?
3-chloro-4-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-4-fluoro-N-(3-imidazol-1-ylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2970626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).