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

C13H15N3O2S — CID 75266455

IUPACN-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
SMILESCCNC(=O)C(C)N1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C13H15N3O2S/c1-3-14-11(17)8(2)16-12(18)9-6-4-5-7-10(9)15-13(16)19/h4-9H,3H2,1-2H3,(H,14,17)
InChIKeyULCOFBDGLFCDGF-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.82
Rot. Bonds3

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

N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide (PubChem CID 75266455) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
PubChem CID75266455
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
SMILESCCNC(=O)C(C)N1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C13H15N3O2S/c1-3-14-11(17)8(2)16-12(18)9-6-4-5-7-10(9)15-13(16)19/h4-9H,3H2,1-2H3,(H,14,17)
InChIKeyULCOFBDGLFCDGF-UHFFFAOYSA-N
XLogP0.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
The IUPAC name of N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide (CID 75266455) is N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
The canonical SMILES for N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide is CCNC(=O)C(C)N1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
The InChIKey is ULCOFBDGLFCDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-14-11(17)8(2)16-12(18)9-6-4-5-7-10(9)15-13(16)19/h4-9H,3H2,1-2H3,(H,14,17).
What are the key properties of N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide?
N-ethyl-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide has a molecular weight of 277.35 g/mol, XLogP of 0.82, 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)propanamide is sourced from PubChem (CID 75266455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).