3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one

C24H21FN2O2S — CID 7857004

IUPAC3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
SMILESCCOc1ccc(-n2c(S[C@@H](C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H21FN2O2S/c1-3-29-20-14-12-19(13-15-20)27-23(28)21-6-4-5-7-22(21)26-24(27)30-16(2)17-8-10-18(25)11-9-17/h4-16H,3H2,1-2H3/t16-/m0/s1
InChIKeyMKLKIIWUCFIOFL-INIZCTEOSA-N
MW420.51 g/mol
LogP5.78
Rot. Bonds6

About 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one

3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one (PubChem CID 7857004) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
PubChem CID7857004
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
SMILESCCOc1ccc(-n2c(S[C@@H](C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H21FN2O2S/c1-3-29-20-14-12-19(13-15-20)27-23(28)21-6-4-5-7-22(21)26-24(27)30-16(2)17-8-10-18(25)11-9-17/h4-16H,3H2,1-2H3/t16-/m0/s1
InChIKeyMKLKIIWUCFIOFL-INIZCTEOSA-N
XLogP5.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7846312
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 24570326
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776
3-(4-ethoxyphenyl)-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7857006
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
N-cyclopentyl-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3949503
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913
diethyl 2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanedioate
CID 3783114
2-(1-bromoethyl)-3-(4-ethoxyphenyl)quinazolin-4-one
CID 58601638
3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one (CID 7857004) is 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one is CCOc1ccc(-n2c(S[C@@H](C)c3ccc(F)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is MKLKIIWUCFIOFL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-3-29-20-14-12-19(13-15-20)27-23(28)21-6-4-5-7-22(21)26-24(27)30-16(2)17-8-10-18(25)11-9-17/h4-16H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one?
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 420.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 7857004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).