3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

C19H25N3O2S — CID 99610462

IUPAC3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC[C@@H]1CCCCCN1C(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1
InChIInChI=1S/C19H25N3O2S/c1-3-14-8-6-5-7-11-22(14)17(23)13-9-10-15-16(12-13)20-19(25)21(4-2)18(15)24/h9-10,12,14H,3-8,11H2,1-2H3,(H,20,25)/t14-/m1/s1
InChIKeyYTXPLUZDLHJWOX-CQSZACIVSA-N
MW359.50 g/mol
LogP3.87
Rot. Bonds3

About 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one

3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 99610462) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID99610462
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC[C@@H]1CCCCCN1C(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1
InChIInChI=1S/C19H25N3O2S/c1-3-14-8-6-5-7-11-22(14)17(23)13-9-10-15-16(12-13)20-19(25)21(4-2)18(15)24/h9-10,12,14H,3-8,11H2,1-2H3,(H,20,25)/t14-/m1/s1
InChIKeyYTXPLUZDLHJWOX-CQSZACIVSA-N
XLogP3.87
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one 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

7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
3-ethyl-7-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 119649230
(2S)-1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-2-carboxylic acid
CID 125132965
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 31936059
3-ethyl-4-oxo-2-sulfanylidene-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]-1H-quinazoline-7-carboxamide
CID 35247625
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
3-ethyl-N-(1-ethylcyclobutyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 122145152
3-[(4-chlorophenyl)methyl]-7-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3596499
(3,4-dichlorophenyl)-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 898025

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 99610462) is 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is CC[C@@H]1CCCCCN1C(=O)c1ccc2c(=O)n(CC)c(=S)[nH]c2c1.
What is the InChIKey of 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is YTXPLUZDLHJWOX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-3-14-8-6-5-7-11-22(14)17(23)13-9-10-15-16(12-13)20-19(25)21(4-2)18(15)24/h9-10,12,14H,3-8,11H2,1-2H3,(H,20,25)/t14-/m1/s1.
What are the key properties of 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 359.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 99610462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).