3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one

C21H20N2O3S — CID 4249826

IUPAC3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c24-19(15-7-2-1-3-8-15)14-27-21-22-18-11-5-4-10-17(18)20(25)23(21)13-16-9-6-12-26-16/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKeyNMMRACNUNXZEAQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.55
Rot. Bonds6

About 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one

3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one (PubChem CID 4249826) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
PubChem CID4249826
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C21H20N2O3S/c24-19(15-7-2-1-3-8-15)14-27-21-22-18-11-5-4-10-17(18)20(25)23(21)13-16-9-6-12-26-16/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKeyNMMRACNUNXZEAQ-UHFFFAOYSA-N
XLogP3.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515515
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
N-(cyclopropylcarbamoyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7868979
N-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one (CID 4249826) is 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one?
The InChIKey is NMMRACNUNXZEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c24-19(15-7-2-1-3-8-15)14-27-21-22-18-11-5-4-10-17(18)20(25)23(21)13-16-9-6-12-26-16/h1-5,7-8,10-11,16H,6,9,12-14H2.
What are the key properties of 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one?
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one has a molecular weight of 380.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one is sourced from PubChem (CID 4249826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).