2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide

C25H22FN3O2S — CID 46361887

IUPAC2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3ccccc3)nc2c1
InChIInChI=1S/C25H22FN3O2S/c1-2-13-27-23(30)18-11-12-21-22(14-18)28-25(32-16-17-7-4-3-5-8-17)29(24(21)31)20-10-6-9-19(26)15-20/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)
InChIKeyGUQHOIBBEDVUGL-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.96
Rot. Bonds7

About 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide

2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide (PubChem CID 46361887) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
PubChem CID46361887
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide
SMILESCCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3ccccc3)nc2c1
InChIInChI=1S/C25H22FN3O2S/c1-2-13-27-23(30)18-11-12-21-22(14-18)28-25(32-16-17-7-4-3-5-8-17)29(24(21)31)20-10-6-9-19(26)15-20/h3-12,14-15H,2,13,16H2,1H3,(H,27,30)
InChIKeyGUQHOIBBEDVUGL-UHFFFAOYSA-N
XLogP4.96
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-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

3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361885
3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-[(3-methoxyphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361900
3-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361893
3-(3-fluorophenyl)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-4-oxo-N-propylquinazoline-7-carboxamide
CID 46284419
3-(3-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxoquinazoline-7-carboxamide
CID 46361945
2-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-N-(2-methoxyethyl)-4-oxoquinazoline-7-carboxamide
CID 46361889
3-(3-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46361909
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
3-(3,5-dimethylphenyl)-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361952
N-cyclopentyl-3-(3-fluorophenyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxamide
CID 46361917
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
The IUPAC name of 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide (CID 46361887) is 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide is CCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3ccccc3)nc2c1.
What is the InChIKey of 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
The InChIKey is GUQHOIBBEDVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-2-13-27-23(30)18-11-12-21-22(14-18)28-25(32-16-17-7-4-3-5-8-17)29(24(21)31)20-10-6-9-19(26)15-20/h3-12,14-15H,2,13,16H2,1H3,(H,27,30).
What are the key properties of 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide?
2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-(3-fluorophenyl)-4-oxo-N-propylquinazoline-7-carboxamide is sourced from PubChem (CID 46361887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).