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

C11H11N3O2S — CID 74710679

IUPACN-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C11H11N3O2S/c1-12-9(15)6-14-10(16)7-4-2-3-5-8(7)13-11(14)17/h2-5,7H,6H2,1H3,(H,12,15)
InChIKeyQTIBWWFPNASHPC-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.04
Rot. Bonds2

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

N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (PubChem CID 74710679) has the molecular formula C11H11N3O2S and a molecular weight of 249.29 g/mol. Its IUPAC name is N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
PubChem CID74710679
Molecular FormulaC11H11N3O2S
Molecular Weight249.29 g/mol
Exact Mass249.06
IUPAC NameN-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C11H11N3O2S/c1-12-9(15)6-14-10(16)7-4-2-3-5-8(7)13-11(14)17/h2-5,7H,6H2,1H3,(H,12,15)
InChIKeyQTIBWWFPNASHPC-UHFFFAOYSA-N
XLogP0.04
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.04
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 N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The IUPAC name of N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (CID 74710679) is N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.
What is the SMILES notation for N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The canonical SMILES for N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is CNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The InChIKey is QTIBWWFPNASHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-12-9(15)6-14-10(16)7-4-2-3-5-8(7)13-11(14)17/h2-5,7H,6H2,1H3,(H,12,15).
What are the key properties of N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide has a molecular weight of 249.29 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is sourced from PubChem (CID 74710679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).