7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C16H19N3O2S — CID 27659115

IUPAC7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O
InChIInChI=1S/C16H19N3O2S/c1-18-15(21)12-7-6-11(10-13(12)17-16(18)22)14(20)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,17,22)
InChIKeyCRWTWLLZDRTQAY-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.61
Rot. Bonds1

About 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 27659115) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID27659115
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O
InChIInChI=1S/C16H19N3O2S/c1-18-15(21)12-7-6-11(10-13(12)17-16(18)22)14(20)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,17,22)
InChIKeyCRWTWLLZDRTQAY-UHFFFAOYSA-N
XLogP2.61
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-[(4R)-4-methylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 52537498
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
7-(2,3-dihydroindole-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 31921305
7-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24548099
7-[2-(4-fluorophenyl)morpholine-4-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 134044414
7-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 24550582
3-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55982254
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4139262
N-tert-butyl-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51111034
N-ethoxy-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 47142656
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
3-(2,3-dimethylphenyl)-7-(4-methyl-1,4-diazepane-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 78817814

Frequently Asked Questions

What is the IUPAC name of 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 27659115) is 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O.
What is the InChIKey of 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is CRWTWLLZDRTQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-18-15(21)12-7-6-11(10-13(12)17-16(18)22)14(20)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,17,22).
What are the key properties of 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 317.41 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 27659115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).