3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one

C28H26N4O3S — CID 25361975

About 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one

3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 25361975) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
• PubChem CID: 25361975
• Molecular Formula: C28H26N4O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.17
• IUPAC Name: 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
• SMILES: CC[C@H](C)c1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C28H26N4O3S/c1-3-18(2)19-12-14-20(15-13-19)32-27(35)21-8-4-5-9-22(21)30-28(32)36-17-26(34)31-16-25(33)29-23-10-6-7-11-24(23)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1
• InChIKey: RBNHLWFFTAQAAV-SFHVURJKSA-N
• XLogP: 4.98
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?

The IUPAC name of 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one (CID 25361975) is 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one.

What is the SMILES notation for 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?

The canonical SMILES for 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one is CC[C@H](C)c1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1.

What is the InChIKey of 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?

The InChIKey is RBNHLWFFTAQAAV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-3-18(2)19-12-14-20(15-13-19)32-27(35)21-8-4-5-9-22(21)30-28(32)36-17-26(34)31-16-25(33)29-23-10-6-7-11-24(23)31/h4-15,18H,3,16-17H2,1-2H3,(H,29,33)/t18-/m0/s1.

What are the key properties of 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one?

3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 498.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 25361975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).