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

C12H13N3O2S — CID 74880837

IUPACN-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESCCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C12H13N3O2S/c1-2-13-10(16)7-15-11(17)8-5-3-4-6-9(8)14-12(15)18/h3-6,8H,2,7H2,1H3,(H,13,16)
InChIKeyBDVPTUTYRVNHBH-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.43
Rot. Bonds3

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

N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (PubChem CID 74880837) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
PubChem CID74880837
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
SMILESCCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C12H13N3O2S/c1-2-13-10(16)7-15-11(17)8-5-3-4-6-9(8)14-12(15)18/h3-6,8H,2,7H2,1H3,(H,13,16)
InChIKeyBDVPTUTYRVNHBH-UHFFFAOYSA-N
XLogP0.43
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.43
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-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The IUPAC name of N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide (CID 74880837) is N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide.
What is the SMILES notation for N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The canonical SMILES for N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is CCNC(=O)CN1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
The InChIKey is BDVPTUTYRVNHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-13-10(16)7-15-11(17)8-5-3-4-6-9(8)14-12(15)18/h3-6,8H,2,7H2,1H3,(H,13,16).
What are the key properties of N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide?
N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide has a molecular weight of 263.32 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide is sourced from PubChem (CID 74880837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).