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

C17H21N3O2S — CID 27659116

IUPAC7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O
InChIInChI=1S/C17H21N3O2S/c1-2-20-16(22)13-8-7-12(11-14(13)18-17(20)23)15(21)19-9-5-3-4-6-10-19/h7-8,11H,2-6,9-10H2,1H3,(H,18,23)
InChIKeyLJKGATSCEKQUET-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.10
Rot. Bonds2

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

7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 27659116) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID27659116
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O
InChIInChI=1S/C17H21N3O2S/c1-2-20-16(22)13-8-7-12(11-14(13)18-17(20)23)15(21)19-9-5-3-4-6-10-19/h7-8,11H,2-6,9-10H2,1H3,(H,18,23)
InChIKeyLJKGATSCEKQUET-UHFFFAOYSA-N
XLogP3.10
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(azepane-1-carbonyl)-3-ethyl-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

3-ethyl-7-[(2R)-2-ethylazepane-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 99610462
7-(azepane-1-carbonyl)-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659115
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
3-ethyl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 39640964
7-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 31936059
7-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 51339858
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4139262
N,N,3-triethyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 37250315
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-4-carboxylic acid
CID 119166689
3-ethyl-7-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]-1H-quinazoline-2,4-dione
CID 55827425

Frequently Asked Questions

What is the IUPAC name of 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one (CID 27659116) is 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one is CCn1c(=S)[nH]c2cc(C(=O)N3CCCCCC3)ccc2c1=O.
What is the InChIKey of 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is LJKGATSCEKQUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-20-16(22)13-8-7-12(11-14(13)18-17(20)23)15(21)19-9-5-3-4-6-10-19/h7-8,11H,2-6,9-10H2,1H3,(H,18,23).
What are the key properties of 7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one?
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 331.44 g/mol, XLogP of 3.10, 2 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-ethyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 27659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).