3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one

C24H22N2O3S — CID 9408090

IUPAC3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(S[C@H](C)c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H22N2O3S/c1-16(17-9-5-4-6-10-17)30-24-25-20-12-8-7-11-19(20)23(27)26(24)18-13-14-21(28-2)22(15-18)29-3/h4-16H,1-3H3/t16-/m1/s1
InChIKeyXAXIGYIVAODQHB-MRXNPFEDSA-N
MW418.52 g/mol
LogP5.26
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one

3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one (PubChem CID 9408090) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
PubChem CID9408090
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(S[C@H](C)c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H22N2O3S/c1-16(17-9-5-4-6-10-17)30-24-25-20-12-8-7-11-19(20)23(27)26(24)18-13-14-21(28-2)22(15-18)29-3/h4-16H,1-3H3/t16-/m1/s1
InChIKeyXAXIGYIVAODQHB-MRXNPFEDSA-N
XLogP5.26
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46824543
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 4802315
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 2661745
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16538608
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 16538573
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 29390993

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one (CID 9408090) is 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one is COc1ccc(-n2c(S[C@H](C)c3ccccc3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one?
The InChIKey is XAXIGYIVAODQHB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-16(17-9-5-4-6-10-17)30-24-25-20-12-8-7-11-19(20)23(27)26(24)18-13-14-21(28-2)22(15-18)29-3/h4-16H,1-3H3/t16-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one?
3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one has a molecular weight of 418.52 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 9408090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).