2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide

C13H15N3O2S — CID 74710672

IUPAC2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C13H15N3O2S/c1-2-7-14-11(17)8-16-12(18)9-5-3-4-6-10(9)15-13(16)19/h3-6,9H,2,7-8H2,1H3,(H,14,17)
InChIKeyNSQQMBVDNJLWFR-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.82
Rot. Bonds4

About 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide

2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide (PubChem CID 74710672) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide
PubChem CID74710672
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C13H15N3O2S/c1-2-7-14-11(17)8-16-12(18)9-5-3-4-6-10(9)15-13(16)19/h3-6,9H,2,7-8H2,1H3,(H,14,17)
InChIKeyNSQQMBVDNJLWFR-UHFFFAOYSA-N
XLogP0.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide?
The IUPAC name of 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide (CID 74710672) is 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide.
What is the SMILES notation for 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide?
The canonical SMILES for 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide is CCCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide?
The InChIKey is NSQQMBVDNJLWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-7-14-11(17)8-16-12(18)9-5-3-4-6-10(9)15-13(16)19/h3-6,9H,2,7-8H2,1H3,(H,14,17).
What are the key properties of 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide?
2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide has a molecular weight of 277.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-propylacetamide is sourced from PubChem (CID 74710672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).