2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C27H26N2O3S — CID 40815594

IUPAC2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1ccc(C(=O)[C@H](Sc2nc3ccccc3c(=O)n2CCCO)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-18-8-12-20(13-9-18)24(31)25(21-14-10-19(2)11-15-21)33-27-28-23-7-4-3-6-22(23)26(32)29(27)16-5-17-30/h3-4,6-15,25,30H,5,16-17H2,1-2H3/t25-/m1/s1
InChIKeyYLPKZLYAZZABMH-RUZDIDTESA-N
MW458.58 g/mol
LogP5.11
Rot. Bonds8

About 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 40815594) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID40815594
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCc1ccc(C(=O)[C@H](Sc2nc3ccccc3c(=O)n2CCCO)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-18-8-12-20(13-9-18)24(31)25(21-14-10-19(2)11-15-21)33-27-28-23-7-4-3-6-22(23)26(32)29(27)16-5-17-30/h3-4,6-15,25,30H,5,16-17H2,1-2H3/t25-/m1/s1
InChIKeyYLPKZLYAZZABMH-RUZDIDTESA-N
XLogP5.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one with MolForge

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Related Compounds

2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-ethylquinazolin-4-one
CID 18286837
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
CID 16538776
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethyl-2-phenylacetamide
CID 18199325
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-1,2-bis(4-methylphenyl)ethanone
CID 7171382
N-[4-[2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]methanesulfonamide
CID 43023378
(2R)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603417
(2S)-N-ethyl-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8603418
2-[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 3443150
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N,3-trimethylbutanamide
CID 48730377
3-(3-hydroxypropyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 47095161
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 4814028

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 40815594) is 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is Cc1ccc(C(=O)[C@H](Sc2nc3ccccc3c(=O)n2CCCO)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is YLPKZLYAZZABMH-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-18-8-12-20(13-9-18)24(31)25(21-14-10-19(2)11-15-21)33-27-28-23-7-4-3-6-22(23)26(32)29(27)16-5-17-30/h3-4,6-15,25,30H,5,16-17H2,1-2H3/t25-/m1/s1.
What are the key properties of 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 458.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 40815594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).