N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C12H13N3O3S — CID 47142656

IUPACN-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCONC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C12H13N3O3S/c1-3-18-14-10(16)7-4-5-8-9(6-7)13-12(19)15(2)11(8)17/h4-6H,3H2,1-2H3,(H,13,19)(H,14,16)
InChIKeyPBGQJYHYGWNFSH-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.28
Rot. Bonds3

About N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 47142656) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID47142656
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCCONC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1
InChIInChI=1S/C12H13N3O3S/c1-3-18-14-10(16)7-4-5-8-9(6-7)13-12(19)15(2)11(8)17/h4-6H,3H2,1-2H3,(H,13,19)(H,14,16)
InChIKeyPBGQJYHYGWNFSH-UHFFFAOYSA-N
XLogP1.28
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
3-methyl-N-[(2S)-3-methylbutan-2-yl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 98300185
3-methyl-4-oxo-N-(1-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111022
3-methyl-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27671024
N-(2-hydroxy-3,3-dimethylbutyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102559774
N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27252855
N-[2-(3-chlorophenyl)ethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27838953
[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 99581043
N-[[4-(dimethylamino)phenyl]methyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 27888371
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24550582
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
N-[1-(4-bromophenyl)cyclopropyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51127357

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 47142656) is N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is CCONC(=O)c1ccc2c(=O)n(C)c(=S)[nH]c2c1.
What is the InChIKey of N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is PBGQJYHYGWNFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-18-14-10(16)7-4-5-8-9(6-7)13-12(19)15(2)11(8)17/h4-6H,3H2,1-2H3,(H,13,19)(H,14,16).
What are the key properties of N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 47142656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).