3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one

C22H24N2O3S — CID 17491957

IUPAC3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCOc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C22H24N2O3S/c25-21-19-11-4-5-12-20(19)23-22(24(21)16-18-10-6-13-27-18)28-15-7-14-26-17-8-2-1-3-9-17/h1-5,8-9,11-12,18H,6-7,10,13-16H2
InChIKeyCGCDWHFKGMBVPC-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.14
Rot. Bonds8

About 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one

3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one (PubChem CID 17491957) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
PubChem CID17491957
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCCCOc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C22H24N2O3S/c25-21-19-11-4-5-12-20(19)23-22(24(21)16-18-10-6-13-27-18)28-15-7-14-26-17-8-2-1-3-9-17/h1-5,8-9,11-12,18H,6-7,10,13-16H2
InChIKeyCGCDWHFKGMBVPC-UHFFFAOYSA-N
XLogP4.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7868999
2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 51954857
3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazolin-4-one
CID 4249826
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
2-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869158
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 25490734
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
3-(oxolan-2-ylmethyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 5099069
3-benzyl-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 7626724
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508
3-[[(2S)-oxolan-2-yl]methyl]-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 7869119

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The IUPAC name of 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one (CID 17491957) is 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one.
What is the SMILES notation for 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The canonical SMILES for 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one is O=c1c2ccccc2nc(SCCCOc2ccccc2)n1CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
The InChIKey is CGCDWHFKGMBVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-21-19-11-4-5-12-20(19)23-22(24(21)16-18-10-6-13-27-18)28-15-7-14-26-17-8-2-1-3-9-17/h1-5,8-9,11-12,18H,6-7,10,13-16H2.
What are the key properties of 3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one?
3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one has a molecular weight of 396.51 g/mol, XLogP of 4.14, 8 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-(3-phenoxypropylsulfanyl)quinazolin-4-one is sourced from PubChem (CID 17491957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).