2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H19FN2O2S — CID 1369520

IUPAC2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2S/c23-15-12-10-14(11-13-15)20(26)25-22-19(17-8-4-5-9-18(17)28-22)21(27)24-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9H2,(H,24,27)(H,25,26)
InChIKeyNCNDBHXAMFNGTB-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.27
Rot. Bonds4

About 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1369520) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1369520
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O2S/c23-15-12-10-14(11-13-15)20(26)25-22-19(17-8-4-5-9-18(17)28-22)21(27)24-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9H2,(H,24,27)(H,25,26)
InChIKeyNCNDBHXAMFNGTB-UHFFFAOYSA-N
XLogP5.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[[2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991373
2-[(2-chlorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1002852
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
(1S,6R)-6-[[3-(phenylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528524
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
2-[(4-fluorobenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40566589
2-benzamido-N-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1268401
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860435
2-[(2-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2063873
N-benzyl-2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559656
2-benzamido-N-[(2R)-2,3-dihydroxypropyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1112368
methyl 2-[(4-benzylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4618224

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1369520) is 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NCNDBHXAMFNGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c23-15-12-10-14(11-13-15)20(26)25-22-19(17-8-4-5-9-18(17)28-22)21(27)24-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9H2,(H,24,27)(H,25,26).
What are the key properties of 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 394.47 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1369520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).