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

C18H15ClFNOS — CID 27647135

IUPAC3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H15ClFNOS/c19-16-14-9-8-13(20)11-15(14)23-17(16)18(22)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,21,22)
InChIKeyGLYSRDAPCTWXED-UHFFFAOYSA-N
MW347.84 g/mol
LogP5.06
Rot. Bonds5

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

3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide (PubChem CID 27647135) has the molecular formula C18H15ClFNOS and a molecular weight of 347.84 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide
PubChem CID27647135
Molecular FormulaC18H15ClFNOS
Molecular Weight347.84 g/mol
Exact Mass347.05
IUPAC Name3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C18H15ClFNOS/c19-16-14-9-8-13(20)11-15(14)23-17(16)18(22)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,21,22)
InChIKeyGLYSRDAPCTWXED-UHFFFAOYSA-N
XLogP5.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclopropyl-6-methyl-1-benzothiophene-2-carboxamide
CID 903260
3-Chlorobenzo(b)thiophene-2-carboxamide
CID 607052
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
3-chloro-N-cyclopropyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 2329285
N-(2-amino-2-oxoethyl)-3-chloro-6-fluoro-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 2464066
3,6-Dichloro-N-cyclopropylbenzo[b]thiophene-2-carboxamide
CID 9079896
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
(3-Chloro-4-fluoro-1-benzothiophen-2-yl)(2,6-dimethylmorpholin-4-yl)methanone
CID 2971473
3-{[(3-Chloro-1-benzothien-2-yl)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
CID 3613213
N-butyl-1-benzothiophene-2-carboxamide
CID 2054449
CU CPT 4a
CID 53242268
3-(2-(3-chloro-5-fluorobenzyl)-1-benzothiophen-7-yl)-N-(2-methoxyethyl)benzamide
CID 59193920

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide (CID 27647135) is 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide is O=C(NCCCc1ccccc1)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GLYSRDAPCTWXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNOS/c19-16-14-9-8-13(20)11-15(14)23-17(16)18(22)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,21,22).
What are the key properties of 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide has a molecular weight of 347.84 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(3-phenylpropyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 27647135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).