2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one

C24H26N2O2S — CID 43055116

IUPAC2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one
SMILESO=C1CCCCCC1Sc1nc2ccccc2c(=O)n1CCCc1ccccc1
InChIInChI=1S/C24H26N2O2S/c27-21-15-5-2-6-16-22(21)29-24-25-20-14-8-7-13-19(20)23(28)26(24)17-9-12-18-10-3-1-4-11-18/h1,3-4,7-8,10-11,13-14,22H,2,5-6,9,12,15-17H2
InChIKeyWOFWALFJAZFRLW-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.02
Rot. Bonds6

About 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one

2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one (PubChem CID 43055116) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one
PubChem CID43055116
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one
SMILESO=C1CCCCCC1Sc1nc2ccccc2c(=O)n1CCCc1ccccc1
InChIInChI=1S/C24H26N2O2S/c27-21-15-5-2-6-16-22(21)29-24-25-20-14-8-7-13-19(20)23(28)26(24)17-9-12-18-10-3-1-4-11-18/h1,3-4,7-8,10-11,13-14,22H,2,5-6,9,12,15-17H2
InChIKeyWOFWALFJAZFRLW-UHFFFAOYSA-N
XLogP5.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-morpholin-4-ylpropyl)-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7868937
3-(2-methylpropyl)-2-(2-oxocyclohexyl)sulfanylquinazolin-4-one
CID 3257790
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-3-(3-phenylpropyl)quinazolin-4-one
CID 8602777
6-bromo-3-(2-methoxyethyl)-2-[(1R)-2-oxocycloheptyl]sulfanylquinazolin-4-one
CID 35499550
3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911208
3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1R)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 11911209
3-(2,3-dimethylphenyl)-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 8858191
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
3-[4-(difluoromethoxy)phenyl]-2-[(1S)-2-oxocyclohexyl]sulfanylquinazolin-4-one
CID 7222179
3-(3-hydroxypropyl)-2-[(3R,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylquinazolin-4-one
CID 25498865
2-[(3R)-1-(4-fluorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31277464
2-cyclopentylsulfanyl-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 60620109

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one?
The IUPAC name of 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one (CID 43055116) is 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one?
The canonical SMILES for 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one is O=C1CCCCCC1Sc1nc2ccccc2c(=O)n1CCCc1ccccc1.
What is the InChIKey of 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one?
The InChIKey is WOFWALFJAZFRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c27-21-15-5-2-6-16-22(21)29-24-25-20-14-8-7-13-19(20)23(28)26(24)17-9-12-18-10-3-1-4-11-18/h1,3-4,7-8,10-11,13-14,22H,2,5-6,9,12,15-17H2.
What are the key properties of 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one?
2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one has a molecular weight of 406.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxocycloheptyl)sulfanyl-3-(3-phenylpropyl)quinazolin-4-one is sourced from PubChem (CID 43055116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).