2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide

C25H23N3O2S — CID 16532841

IUPAC2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)Nc3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H23N3O2S/c1-16-13-17(2)15-20(14-16)28-24(30)21-11-7-8-12-22(21)27-25(28)31-18(3)23(29)26-19-9-5-4-6-10-19/h4-15,18H,1-3H3,(H,26,29)
InChIKeyJWGNHAPHMOPXFI-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.12
Rot. Bonds5

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

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (PubChem CID 16532841) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
PubChem CID16532841
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
SMILESCc1cc(C)cc(-n2c(SC(C)C(=O)Nc3ccccc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C25H23N3O2S/c1-16-13-17(2)15-20(14-16)28-24(30)21-11-7-8-12-22(21)27-25(28)31-18(3)23(29)26-19-9-5-4-6-10-19/h4-15,18H,1-3H3,(H,26,29)
InChIKeyJWGNHAPHMOPXFI-UHFFFAOYSA-N
XLogP5.12
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55475510
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21170654
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 60594778

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide (CID 16532841) is 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is Cc1cc(C)cc(-n2c(SC(C)C(=O)Nc3ccccc3)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
The InChIKey is JWGNHAPHMOPXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16-13-17(2)15-20(14-16)28-24(30)21-11-7-8-12-22(21)27-25(28)31-18(3)23(29)26-19-9-5-4-6-10-19/h4-15,18H,1-3H3,(H,26,29).
What are the key properties of 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide?
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide has a molecular weight of 429.55 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide is sourced from PubChem (CID 16532841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).