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

C18H17N3O2S — CID 51111022

IUPAC3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-11(12-6-4-3-5-7-12)19-16(22)13-8-9-14-15(10-13)20-18(24)21(2)17(14)23/h3-11H,1-2H3,(H,19,22)(H,20,24)
InChIKeyDKUWEIVTYATIHH-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.09
Rot. Bonds3

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

3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 51111022) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID51111022
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-11(12-6-4-3-5-7-12)19-16(22)13-8-9-14-15(10-13)20-18(24)21(2)17(14)23/h3-11H,1-2H3,(H,19,22)(H,20,24)
InChIKeyDKUWEIVTYATIHH-UHFFFAOYSA-N
XLogP3.09
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.09
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-ethyl-4-oxo-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27660271
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24545460
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
N-[1-(1-benzofuran-2-yl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51266621
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-[(R)-(4-chlorophenyl)-cyclopropylmethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98287820
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774
N-[1-(4-ethoxyphenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55474853
3-methyl-4-oxo-N-[4-(oxolan-2-yl)butan-2-yl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51131092
N-[1-(3,4-dichlorophenyl)ethyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 45353199

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 51111022) is 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is CC(NC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1)c1ccccc1.
What is the InChIKey of 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is DKUWEIVTYATIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11(12-6-4-3-5-7-12)19-16(22)13-8-9-14-15(10-13)20-18(24)21(2)17(14)23/h3-11H,1-2H3,(H,19,22)(H,20,24).
What are the key properties of 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 51111022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).