2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one

C21H21ClN2O2S — CID 4825080

IUPAC2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-14(16-8-2-4-10-18(16)22)27-21-23-19-11-5-3-9-17(19)20(25)24(21)13-15-7-6-12-26-15/h2-5,8-11,14-15H,6-7,12-13H2,1H3
InChIKeyBTAYWCVRDBZXQA-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.08
Rot. Bonds5

About 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one

2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one (PubChem CID 4825080) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
PubChem CID4825080
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
SMILESCC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2S/c1-14(16-8-2-4-10-18(16)22)27-21-23-19-11-5-3-9-17(19)20(25)24(21)13-15-7-6-12-26-15/h2-5,8-11,14-15H,6-7,12-13H2,1H3
InChIKeyBTAYWCVRDBZXQA-UHFFFAOYSA-N
XLogP5.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515522
3-(oxolan-2-ylmethyl)-2-[1-(1-phenyltetrazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46435151
(2S)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8550901
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869090
2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869088
2-[(4-chlorophenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7515458
(2S)-N-benzyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylpropanamide
CID 7869068
(2R)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 51491195
7-chloro-3-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-ylsulfanylquinazolin-4-one
CID 41095575
2-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41156873
2-[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41156870
3-[[(2S)-oxolan-2-yl]methyl]-2-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 27716321

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one (CID 4825080) is 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one is CC(Sc1nc2ccccc2c(=O)n1CC1CCCO1)c1ccccc1Cl.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one?
The InChIKey is BTAYWCVRDBZXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14(16-8-2-4-10-18(16)22)27-21-23-19-11-5-3-9-17(19)20(25)24(21)13-15-7-6-12-26-15/h2-5,8-11,14-15H,6-7,12-13H2,1H3.
What are the key properties of 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one?
2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one has a molecular weight of 400.93 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 4825080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).