N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C20H19ClFN3O2S — CID 4245438

IUPACN-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2c1=O
InChIInChI=1S/C20H19ClFN3O2S/c1-2-3-4-9-25-19(27)14-7-5-12(10-17(14)24-20(25)28)18(26)23-13-6-8-16(22)15(21)11-13/h5-8,10-11H,2-4,9H2,1H3,(H,23,26)(H,24,28)
InChIKeyAZLJMGADJXJTQP-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.29
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 4245438) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID4245438
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2c1=O
InChIInChI=1S/C20H19ClFN3O2S/c1-2-3-4-9-25-19(27)14-7-5-12(10-17(14)24-20(25)28)18(26)23-13-6-8-16(22)15(21)11-13/h5-8,10-11H,2-4,9H2,1H3,(H,23,26)(H,24,28)
InChIKeyAZLJMGADJXJTQP-UHFFFAOYSA-N
XLogP5.29
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-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)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3593814
4-oxo-3-pentyl-N-(4-phenoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4245447
3-ethyl-N-[4-fluoro-3-(methanesulfonamido)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24677303
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
3-(3-methoxypropyl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520837
3-ethyl-4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24605772
N-(3-fluoro-4-imidazol-1-ylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55955786
N-(4-chlorophenyl)-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 936828
N-(3-chloro-4-fluorophenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26365670
3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-N-[4-(trifluoromethoxy)phenyl]-1H-quinazoline-7-carboxamide
CID 25380763
N-(3-fluoro-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3542921
3-(3-methoxypropyl)-4-oxo-N-quinolin-6-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60555865

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 4245438) is N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2c1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is AZLJMGADJXJTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-2-3-4-9-25-19(27)14-7-5-12(10-17(14)24-20(25)28)18(26)23-13-6-8-16(22)15(21)11-13/h5-8,10-11H,2-4,9H2,1H3,(H,23,26)(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 419.91 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-oxo-3-pentyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 4245438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).