N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide

C25H21FN2O4S — CID 177245778

IUPACN-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(-c2ccccc2F)cc1)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C25H21FN2O4S/c26-21-8-3-2-7-20(21)17-10-12-18(13-11-17)24(29)27-14-5-15-28-25(30)23-16-19-6-1-4-9-22(19)33(23,31)32/h1-4,6-13,16H,5,14-15H2,(H,27,29)(H,28,30)
InChIKeyINGHNSOFEBLVEC-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.56
Rot. Bonds7

About N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide

N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide (PubChem CID 177245778) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
PubChem CID177245778
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC NameN-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(-c2ccccc2F)cc1)C1=Cc2ccccc2S1(=O)=O
InChIInChI=1S/C25H21FN2O4S/c26-21-8-3-2-7-20(21)17-10-12-18(13-11-17)24(29)27-14-5-15-28-25(30)23-16-19-6-1-4-9-22(19)33(23,31)32/h1-4,6-13,16H,5,14-15H2,(H,27,29)(H,28,30)
InChIKeyINGHNSOFEBLVEC-UHFFFAOYSA-N
XLogP3.56
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1,1-dioxo-1-benzothiophene-2-carbonyl)amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245775
N-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propyl]-1,1-dioxobenzo[f][1]benzothiole-2-carboxamide
CID 177245879
N-[3-[[4-[2-methoxy-3-[[2-[3-[[4-(2-methoxyphenyl)benzoyl]amino]propylcarbamoyl]-1,1-dioxo-1-benzothiophen-6-yl]methyl]phenyl]benzoyl]amino]propyl]-7-methyl-1,1-dioxo-1-benzothiophene-2-carboxamide
CID 177245862
2-amino-N-[3-[4-(2-fluorophenyl)phenyl]propyl]pyrimidine-5-carboxamide
CID 138674577
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-6-methylpyridine-3-carboxamide
CID 138674359
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-2,3-dihydro-1H-benzotriazole-5-carboxamide
CID 176943782
N-[2-[5-(2-fluorophenyl)pyrimidin-2-yl]oxyethyl]-4-methylbenzamide
CID 162753036
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-1H-indole-5-carboxamide
CID 138674551
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-5-methylpyridine-3-carboxamide
CID 138674657
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide
CID 50908900

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide (CID 177245778) is N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide is O=C(NCCCNC(=O)c1ccc(-c2ccccc2F)cc1)C1=Cc2ccccc2S1(=O)=O.
What is the InChIKey of N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
The InChIKey is INGHNSOFEBLVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c26-21-8-3-2-7-20(21)17-10-12-18(13-11-17)24(29)27-14-5-15-28-25(30)23-16-19-6-1-4-9-22(19)33(23,31)32/h1-4,6-13,16H,5,14-15H2,(H,27,29)(H,28,30).
What are the key properties of N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide?
N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-fluorophenyl)benzoyl]amino]propyl]-1,1-dioxo-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177245778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).