3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C18H14ClFN2O2S — CID 9111151

IUPAC3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2O2S/c19-16-13-3-1-2-4-14(13)25-17(16)18(24)22-10-15(23)21-9-11-5-7-12(20)8-6-11/h1-8H,9-10H2,(H,21,23)(H,22,24)
InChIKeyJNLGWGOWXHVQPG-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.74
Rot. Bonds5

About 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 9111151) has the molecular formula C18H14ClFN2O2S and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
PubChem CID9111151
Molecular FormulaC18H14ClFN2O2S
Molecular Weight376.84 g/mol
Exact Mass376.04
IUPAC Name3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C18H14ClFN2O2S/c19-16-13-3-1-2-4-14(13)25-17(16)18(24)22-10-15(23)21-9-11-5-7-12(20)8-6-11/h1-8H,9-10H2,(H,21,23)(H,22,24)
InChIKeyJNLGWGOWXHVQPG-UHFFFAOYSA-N
XLogP3.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-chloro-N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]benzamide
CID 9507811
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
3-{[(3-Chloro-1-benzothien-2-yl)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
CID 3613213
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
N-Carbamoylmethyl-3-(2-(3-trifluoromethylbenzyl)-4-fluoro-1-benzothiophene-7-yl)benzamide
CID 44816186
CU CPT 4a
CID 53242268
N-(2-Oxo-2-aminoethyl)-3-[2-[3-(trifluoromethyl)benzyl]benzo[b]thiophene-7-yl]benzamide
CID 59193981
3-chloro-N-[2-(morpholin-4-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 678100
3-chloro-N-ethyl-6-methyl-1-benzothiophene-2-carboxamide
CID 874448

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 9111151) is 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccc(F)cc1.
What is the InChIKey of 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JNLGWGOWXHVQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2S/c19-16-13-3-1-2-4-14(13)25-17(16)18(24)22-10-15(23)21-9-11-5-7-12(20)8-6-11/h1-8H,9-10H2,(H,21,23)(H,22,24).
What are the key properties of 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 376.84 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9111151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).