3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

C25H25N3O3S — CID 3502182

IUPAC3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c29-23(27-12-10-18(11-13-27)17-5-2-1-3-6-17)19-8-9-21-22(15-19)26-25(32)28(24(21)30)16-20-7-4-14-31-20/h1-3,5-6,8-10,15,20H,4,7,11-14,16H2,(H,26,32)
InChIKeyHFDVZIDWEQEKNM-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.17
Rot. Bonds4

About 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one

3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 3502182) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID3502182
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=C(c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H25N3O3S/c29-23(27-12-10-18(11-13-27)17-5-2-1-3-6-17)19-8-9-21-22(15-19)26-25(32)28(24(21)30)16-20-7-4-14-31-20/h1-3,5-6,8-10,15,20H,4,7,11-14,16H2,(H,26,32)
InChIKeyHFDVZIDWEQEKNM-UHFFFAOYSA-N
XLogP4.17
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-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

3-[2-(diethylamino)ethyl]-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4250974
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
N-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248177
N-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
3-methyl-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-quinolin-2-one
CID 59474898
6-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 27519494
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
7-(4-methylpiperazine-1-carbonyl)-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3242683

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 3502182) is 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is O=C(c1ccc2c(=O)n(CC3CCCO3)c(=S)[nH]c2c1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is HFDVZIDWEQEKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-23(27-12-10-18(11-13-27)17-5-2-1-3-6-17)19-8-9-21-22(15-19)26-25(32)28(24(21)30)16-20-7-4-14-31-20/h1-3,5-6,8-10,15,20H,4,7,11-14,16H2,(H,26,32).
What are the key properties of 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 447.56 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-7-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 3502182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).