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

C17H21N3O2S — CID 52537498

IUPAC3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@@H]1CCCN(C(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C17H21N3O2S/c1-11-4-3-8-20(9-7-11)15(21)12-5-6-13-14(10-12)18-17(23)19(2)16(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,23)/t11-/m1/s1
InChIKeyUEPBZZAJSVBIAP-LLVKDONJSA-N
MW331.44 g/mol
LogP2.86
Rot. Bonds1

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

3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 52537498) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID52537498
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESC[C@@H]1CCCN(C(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)CC1
InChIInChI=1S/C17H21N3O2S/c1-11-4-3-8-20(9-7-11)15(21)12-5-6-13-14(10-12)18-17(23)19(2)16(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,23)/t11-/m1/s1
InChIKeyUEPBZZAJSVBIAP-LLVKDONJSA-N
XLogP2.86
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-7-[(4R)-4-methylazepane-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-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
7-(3-methylpiperidine-1-carbonyl)-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 46651037
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 51264700
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 134044414
7-(2,3-dihydroindole-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 31921305
N-(2-hydroxycyclohexyl)-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 102560319
[(1S,2S)-2-methylcyclopropyl]methyl 3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 99581043
7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24548099
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24550582

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 52537498) is 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is C[C@@H]1CCCN(C(=O)c2ccc3c(=O)n(C)c(=S)[nH]c3c2)CC1.
What is the InChIKey of 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is UEPBZZAJSVBIAP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-4-3-8-20(9-7-11)15(21)12-5-6-13-14(10-12)18-17(23)19(2)16(13)22/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,18,23)/t11-/m1/s1.
What are the key properties of 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 52537498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).