3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide

C25H22FN3O2S — CID 112816290

IUPAC3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)c(C)c1
InChIInChI=1S/C25H22FN3O2S/c1-14-10-15(2)19(16(3)11-14)13-27-23(30)17-8-9-18-21(12-17)28-25(32)29(24(18)31)22-7-5-4-6-20(22)26/h4-12H,13H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyQXPODQCLBZHRPC-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.04
Rot. Bonds4

About 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide

3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide (PubChem CID 112816290) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
PubChem CID112816290
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)c(C)c1
InChIInChI=1S/C25H22FN3O2S/c1-14-10-15(2)19(16(3)11-14)13-27-23(30)17-8-9-18-21(12-17)28-25(32)29(24(18)31)22-7-5-4-6-20(22)26/h4-12H,13H2,1-3H3,(H,27,30)(H,28,32)
InChIKeyQXPODQCLBZHRPC-UHFFFAOYSA-N
XLogP5.04
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-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-(2-fluorophenyl)-N-(naphthalen-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112816277
3-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821750
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112803543
N-[(3-ethoxyphenyl)methyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112842716
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 112842778
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
3-(2-fluorophenyl)-4-oxo-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827248
[(1S)-1-(4-ethylphenyl)-2-[[3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]-dimethylazanium
CID 2517949
3-(2,3-dimethylphenyl)-N-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51110508
N-[2-(3-chlorophenoxy)ethyl]-3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112827582
3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 71899731
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 25317081

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide (CID 112816290) is 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide is Cc1cc(C)c(CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)c(C)c1.
What is the InChIKey of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide?
The InChIKey is QXPODQCLBZHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-14-10-15(2)19(16(3)11-14)13-27-23(30)17-8-9-18-21(12-17)28-25(32)29(24(18)31)22-7-5-4-6-20(22)26/h4-12H,13H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide?
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 112816290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).