(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

C31H27N3O2S — CID 2417834

IUPAC(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccccc2C)c2ccccc2)c1
InChIInChI=1S/C31H27N3O2S/c1-20-17-21(2)19-24(18-20)32-29(35)28(23-12-5-4-6-13-23)37-31-33-26-15-9-8-14-25(26)30(36)34(31)27-16-10-7-11-22(27)3/h4-19,28H,1-3H3,(H,32,35)/t28-/m1/s1
InChIKeySJNNVCVHOYPDRZ-MUUNZHRXSA-N
MW505.64 g/mol
LogP6.78
Rot. Bonds6

About (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (PubChem CID 2417834) has the molecular formula C31H27N3O2S and a molecular weight of 505.64 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
PubChem CID2417834
Molecular FormulaC31H27N3O2S
Molecular Weight505.64 g/mol
Exact Mass505.18
IUPAC Name(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1cc(C)cc(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccccc2C)c2ccccc2)c1
InChIInChI=1S/C31H27N3O2S/c1-20-17-21(2)19-24(18-20)32-29(35)28(23-12-5-4-6-13-23)37-31-33-26-15-9-8-14-25(26)30(36)34(31)27-16-10-7-11-22(27)3/h4-19,28H,1-3H3,(H,32,35)/t28-/m1/s1
InChIKeySJNNVCVHOYPDRZ-MUUNZHRXSA-N
XLogP6.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-(4-methylquinolin-2-yl)sulfanyl-2-phenylacetamide
CID 3385592
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
N-(4-acetylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55317414
N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
N-cyclopropyl-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46824602
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 5201230
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46690378
N-(2-methoxy-5-methylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55417263
N-carbamoyl-3-methyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42978093
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
CID 23996065

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (CID 2417834) is (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is Cc1cc(C)cc(NC(=O)[C@H](Sc2nc3ccccc3c(=O)n2-c2ccccc2C)c2ccccc2)c1.
What is the InChIKey of (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The InChIKey is SJNNVCVHOYPDRZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H27N3O2S/c1-20-17-21(2)19-24(18-20)32-29(35)28(23-12-5-4-6-13-23)37-31-33-26-15-9-8-14-25(26)30(36)34(31)27-16-10-7-11-22(27)3/h4-19,28H,1-3H3,(H,32,35)/t28-/m1/s1.
What are the key properties of (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
(2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide has a molecular weight of 505.64 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,5-dimethylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 2417834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).