(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

C23H27N3O2S — CID 8726917

About (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (PubChem CID 8726917) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
• PubChem CID: 8726917
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
• SMILES: CC[C@H](C)n1c(S[C@H](C)C(=O)Nc2cc(C)ccc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C23H27N3O2S/c1-6-16(4)26-22(28)18-9-7-8-10-19(18)25-23(26)29-17(5)21(27)24-20-13-14(2)11-12-15(20)3/h7-13,16-17H,6H2,1-5H3,(H,24,27)/t16-,17+/m0/s1
• InChIKey: ZOEJDNGRRQCDBR-DLBZAZTESA-N
• XLogP: 5.10
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

The IUPAC name of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (CID 8726917) is (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.

What is the SMILES notation for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

The canonical SMILES for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is CC[C@H](C)n1c(S[C@H](C)C(=O)Nc2cc(C)ccc2C)nc2ccccc2c1=O.

What is the InChIKey of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

The InChIKey is ZOEJDNGRRQCDBR-DLBZAZTESA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-6-16(4)26-22(28)18-9-7-8-10-19(18)25-23(26)29-17(5)21(27)24-20-13-14(2)11-12-15(20)3/h7-13,16-17H,6H2,1-5H3,(H,24,27)/t16-,17+/m0/s1.

What are the key properties of (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?

(2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 409.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 8726917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).