(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide

C23H27N3O3S — CID 8727025

About (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 8727025) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
• PubChem CID: 8727025
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
• SMILES: CC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2OC)nc2ccccc2c1=O
• InChI: InChI=1S/C23H27N3O3S/c1-6-15(3)26-22(28)17-9-7-8-10-18(17)25-23(26)30-16(4)21(27)24-19-13-14(2)11-12-20(19)29-5/h7-13,15-16H,6H2,1-5H3,(H,24,27)/t15-,16-/m0/s1
• InChIKey: DWIZAZUBJKWXDS-HOTGVXAUSA-N
• XLogP: 4.80
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide (CID 8727025) is (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide.

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

The canonical SMILES for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide is CC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2cc(C)ccc2OC)nc2ccccc2c1=O.

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

The InChIKey is DWIZAZUBJKWXDS-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-6-15(3)26-22(28)17-9-7-8-10-18(17)25-23(26)30-16(4)21(27)24-19-13-14(2)11-12-20(19)29-5/h7-13,15-16H,6H2,1-5H3,(H,24,27)/t15-,16-/m0/s1.

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

(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 425.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 8727025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).