2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide

C33H27FN2O2S — CID 91031034

IUPAC2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(F)cc2)sc2ccc(-c3cccc(C(=O)NC4(c5ccccc5)CCC4)c3)cc12
InChIInChI=1S/C33H27FN2O2S/c34-26-13-10-21(11-14-26)18-29-30(31(35)37)27-20-23(12-15-28(27)39-29)22-6-4-7-24(19-22)32(38)36-33(16-5-17-33)25-8-2-1-3-9-25/h1-4,6-15,19-20H,5,16-18H2,(H2,35,37)(H,36,38)
InChIKeyXEFMIUVSAXANKV-UHFFFAOYSA-N
MW534.66 g/mol
LogP7.21
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide

2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide (PubChem CID 91031034) has the molecular formula C33H27FN2O2S and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide
PubChem CID91031034
Molecular FormulaC33H27FN2O2S
Molecular Weight534.66 g/mol
Exact Mass534.18
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(Cc2ccc(F)cc2)sc2ccc(-c3cccc(C(=O)NC4(c5ccccc5)CCC4)c3)cc12
InChIInChI=1S/C33H27FN2O2S/c34-26-13-10-21(11-14-26)18-29-30(31(35)37)27-20-23(12-15-28(27)39-29)22-6-4-7-24(19-22)32(38)36-33(16-5-17-33)25-8-2-1-3-9-25/h1-4,6-15,19-20H,5,16-18H2,(H2,35,37)(H,36,38)
InChIKeyXEFMIUVSAXANKV-UHFFFAOYSA-N
XLogP7.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91270861
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzothiophene-3-carboxamide
CID 146959736
2-(4-fluorophenyl)-6-[[(2-methoxyacetyl)amino]methyl]-5-[3-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 90749196
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
N-[1-(4-fluorophenyl)cyclobutyl]-3-methylbenzamide
CID 110441487
2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91473495
N-[1-(4-fluorophenyl)cyclopentyl]-3-nitrobenzamide
CID 51126175
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
4-(aminomethyl)-N-[1-(4-fluorophenyl)cyclopentyl]benzamide;hydrochloride
CID 119305591
2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 91512542
N-(1-phenylcyclobutyl)-2H-benzotriazole-5-carboxamide
CID 51112398
2-(4-fluorophenyl)-5-(methoxymethyl)-1-benzothiophene-3-carboxamide
CID 90722021

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide (CID 91031034) is 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide is NC(=O)c1c(Cc2ccc(F)cc2)sc2ccc(-c3cccc(C(=O)NC4(c5ccccc5)CCC4)c3)cc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide?
The InChIKey is XEFMIUVSAXANKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O2S/c34-26-13-10-21(11-14-26)18-29-30(31(35)37)27-20-23(12-15-28(27)39-29)22-6-4-7-24(19-22)32(38)36-33(16-5-17-33)25-8-2-1-3-9-25/h1-4,6-15,19-20H,5,16-18H2,(H2,35,37)(H,36,38).
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide?
2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide has a molecular weight of 534.66 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[3-[(1-phenylcyclobutyl)carbamoyl]phenyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 91031034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).