2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

C22H24N2O4S — CID 7868999

IUPAC2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(OCCSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H24N2O4S/c1-26-16-8-10-17(11-9-16)28-13-14-29-22-23-20-7-3-2-6-19(20)21(25)24(22)15-18-5-4-12-27-18/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1
InChIKeyONDCWUFDWDBXBK-SFHVURJKSA-N
MW412.51 g/mol
LogP3.76
Rot. Bonds8

About 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one

2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 7868999) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
PubChem CID7868999
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
SMILESCOc1ccc(OCCSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H24N2O4S/c1-26-16-8-10-17(11-9-16)28-13-14-29-22-23-20-7-3-2-6-19(20)21(25)24(22)15-18-5-4-12-27-18/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1
InChIKeyONDCWUFDWDBXBK-SFHVURJKSA-N
XLogP3.76
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one with MolForge

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Related Compounds

3-(oxolan-2-ylmethyl)-2-(3-phenoxypropylsulfanyl)quinazolin-4-one
CID 17491957
2-[2-(3-nitrophenoxy)ethylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 51954857
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8581817
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3552252
2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41290913
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 46297652
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3483877
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 55526101
3-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 7988426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The IUPAC name of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one (CID 7868999) is 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is COc1ccc(OCCSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
The InChIKey is ONDCWUFDWDBXBK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-26-16-8-10-17(11-9-16)28-13-14-29-22-23-20-7-3-2-6-19(20)21(25)24(22)15-18-5-4-12-27-18/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one?
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 412.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 7868999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).