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

C12H11N2O3S- — CID 3441231

IUPAC4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
SMILESO=C([O-])CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H12N2O3S/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)/p-1
InChIKeyMSINSMOFQBHROJ-UHFFFAOYSA-M
MW263.30 g/mol
LogP0.59
Rot. Bonds4

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

4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate (PubChem CID 3441231) has the molecular formula C12H11N2O3S- and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate.

Molecular Properties

Compound Name4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
PubChem CID3441231
Molecular FormulaC12H11N2O3S-
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
SMILESO=C([O-])CCCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H12N2O3S/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)/p-1
InChIKeyMSINSMOFQBHROJ-UHFFFAOYSA-M
XLogP0.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459
N-benzyl-N-methyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3459692
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-pentan-3-ylhexanamide
CID 134030146
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 30550914
N-benzyl-N-cyclopropyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 38252824
6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-4-ylmethyl)hexanamide
CID 17469037
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3621360

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate?
The IUPAC name of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate (CID 3441231) is 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate.
What is the SMILES notation for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate?
The canonical SMILES for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate is O=C([O-])CCCn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate?
The InChIKey is MSINSMOFQBHROJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O3S/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)13-12(14)18/h1-2,4-5H,3,6-7H2,(H,13,18)(H,15,16)/p-1.
What are the key properties of 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate?
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate has a molecular weight of 263.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate is sourced from PubChem (CID 3441231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).