3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one

C20H19ClN2O2S — CID 42054654

IUPAC3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SC[C@H]2CCCO2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c21-15-9-7-14(8-10-15)12-23-19(24)17-5-1-2-6-18(17)22-20(23)26-13-16-4-3-11-25-16/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1
InChIKeyYGRKTKRGXOOINF-MRXNPFEDSA-N
MW386.90 g/mol
LogP4.37
Rot. Bonds5

About 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one

3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 42054654) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
PubChem CID42054654
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SC[C@H]2CCCO2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H19ClN2O2S/c21-15-9-7-14(8-10-15)12-23-19(24)17-5-1-2-6-18(17)22-20(23)26-13-16-4-3-11-25-16/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1
InChIKeyYGRKTKRGXOOINF-MRXNPFEDSA-N
XLogP4.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 5211736
3-[(2-chlorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42054679
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-3-(3-phenylpropyl)quinazolin-4-one
CID 8602777
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
3-(3-chloro-4-fluorophenyl)-2-[[(2R)-oxan-2-yl]methylsulfanyl]quinazolin-4-one
CID 2606598
3-(3-chloro-4-fluorophenyl)-2-(oxan-2-ylmethylsulfanyl)quinazolin-4-one
CID 42966765
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one (CID 42054654) is 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SC[C@H]2CCCO2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is YGRKTKRGXOOINF-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c21-15-9-7-14(8-10-15)12-23-19(24)17-5-1-2-6-18(17)22-20(23)26-13-16-4-3-11-25-16/h1-2,5-10,16H,3-4,11-13H2/t16-/m1/s1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one?
3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 386.90 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 42054654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).