3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H17N3O2S — CID 71899731

IUPAC3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCNC(=O)c1ccc2c(=O)n(-c3cccc(C)c3C)c(=S)[nH]c2c1
InChIInChI=1S/C18H17N3O2S/c1-10-5-4-6-15(11(10)2)21-17(23)13-8-7-12(16(22)19-3)9-14(13)20-18(21)24/h4-9H,1-3H3,(H,19,22)(H,20,24)
InChIKeyJJJXYEWOMCFKSV-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.02
Rot. Bonds2

About 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 71899731) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID71899731
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCNC(=O)c1ccc2c(=O)n(-c3cccc(C)c3C)c(=S)[nH]c2c1
InChIInChI=1S/C18H17N3O2S/c1-10-5-4-6-15(11(10)2)21-17(23)13-8-7-12(16(22)19-3)9-14(13)20-18(21)24/h4-9H,1-3H3,(H,19,22)(H,20,24)
InChIKeyJJJXYEWOMCFKSV-UHFFFAOYSA-N
XLogP3.02
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylphenyl)-N-ethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51110508
3-(2,3-dimethylphenyl)-N-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31775957
3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 78817814
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[(2,4,6-trimethylphenyl)methyl]-1H-quinazoline-7-carboxamide
CID 112816290
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4154748
N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24502563
N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
3-(2-fluorophenyl)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112821750
N-(2,3-dimethylphenyl)-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55430434
3-(2-fluorophenyl)-N-(2-hydroxy-2-phenylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 112803543
N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24502854
3-(2-fluorophenyl)-4-oxo-2-sulfanylidene-N-[2-(trifluoromethylsulfanyl)ethyl]-1H-quinazoline-7-carboxamide
CID 112842778

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 71899731) is 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CNC(=O)c1ccc2c(=O)n(-c3cccc(C)c3C)c(=S)[nH]c2c1.
What is the InChIKey of 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is JJJXYEWOMCFKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-10-5-4-6-15(11(10)2)21-17(23)13-8-7-12(16(22)19-3)9-14(13)20-18(21)24/h4-9H,1-3H3,(H,19,22)(H,20,24).
What are the key properties of 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-N-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 71899731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).