N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide

C18H17N3O2S — CID 2797243

IUPACN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
SMILESCCC(C(=O)Nn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-13(12-8-4-3-5-9-12)16(22)20-21-17(23)14-10-6-7-11-15(14)19-18(21)24/h3-11,13H,2H2,1H3,(H,19,24)(H,20,22)
InChIKeyNLKYJKWUSNWKAP-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.32
Rot. Bonds4

About N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide

N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide (PubChem CID 2797243) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
PubChem CID2797243
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide
SMILESCCC(C(=O)Nn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-2-13(12-8-4-3-5-9-12)16(22)20-21-17(23)14-10-6-7-11-15(14)19-18(21)24/h3-11,13H,2H2,1H3,(H,19,24)(H,20,22)
InChIKeyNLKYJKWUSNWKAP-UHFFFAOYSA-N
XLogP3.32
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.32
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

N-(2-ethyl-4-oxoquinazolin-3-yl)-2-phenylbutanamide
CID 12994903
4-ethoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 3311158
N-(2,6-dimethylphenyl)-N'-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)oxamide
CID 3665092
2-(4-methoxyphenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4048190
3-(3,5-dimethylpyrazol-1-yl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 3461189
2-(2-bromophenoxy)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 3391433
2-(1-adamantyl)-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
CID 4775451
3-methoxy-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 804987
1,5-dimethyl-N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pyrazole-3-carboxamide
CID 17021541
3-[(Z)-2-ethylbutylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
CID 9031579
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
2-(4-chlorophenyl)-N-(4-oxo-2-propan-2-ylsulfanylquinazolin-3-yl)butanamide
CID 16722887

Frequently Asked Questions

What is the IUPAC name of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide?
The IUPAC name of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide (CID 2797243) is N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide.
What is the SMILES notation for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide?
The canonical SMILES for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide is CCC(C(=O)Nn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1.
What is the InChIKey of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide?
The InChIKey is NLKYJKWUSNWKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-13(12-8-4-3-5-9-12)16(22)20-21-17(23)14-10-6-7-11-15(14)19-18(21)24/h3-11,13H,2H2,1H3,(H,19,24)(H,20,22).
What are the key properties of N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide?
N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide has a molecular weight of 339.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-2-phenylbutanamide is sourced from PubChem (CID 2797243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).