N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H20FN3O3S — CID 3542921

IUPACN-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)cc1
InChIInChI=1S/C24H20FN3O3S/c1-14-3-7-17(12-20(14)25)26-22(29)16-6-10-19-21(11-16)27-24(32)28(23(19)30)13-15-4-8-18(31-2)9-5-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,32)
InChIKeyPWGNKXVRNKPBHC-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.82
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3542921) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3542921
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(Cn2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)cc1
InChIInChI=1S/C24H20FN3O3S/c1-14-3-7-17(12-20(14)25)26-22(29)16-6-10-19-21(11-16)27-24(32)28(23(19)30)13-15-4-8-18(31-2)9-5-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,32)
InChIKeyPWGNKXVRNKPBHC-UHFFFAOYSA-N
XLogP4.82
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-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

N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215323
N-(4-ethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3613177
N-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 1309766
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 3606275
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304
N-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23765042
N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245438
3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24677303
3-ethyl-N-[4-(2-methoxyphenoxy)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24575698

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3542921) is N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)Nc4ccc(C)c(F)c4)ccc3c2=O)cc1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is PWGNKXVRNKPBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-14-3-7-17(12-20(14)25)26-22(29)16-6-10-19-21(11-16)27-24(32)28(23(19)30)13-15-4-8-18(31-2)9-5-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,32).
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3542921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).