2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

C26H27N3O4S — CID 27351037

About 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one

2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (PubChem CID 27351037) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
• PubChem CID: 27351037
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
• SMILES: CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)ccc21
• InChI: InChI=1S/C26H27N3O4S/c1-16(24(31)19-9-10-23-18(14-19)11-12-28(23)17(2)30)34-26-27-22-8-4-3-7-21(22)25(32)29(26)15-20-6-5-13-33-20/h3-4,7-10,14,16,20H,5-6,11-13,15H2,1-2H3/t16-,20+/m0/s1
• InChIKey: VLDKTTCCHIJQBD-OXJNMPFZSA-N
• XLogP: 3.85
• TPSA: 81.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?

The IUPAC name of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one (CID 27351037) is 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one.

What is the SMILES notation for 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?

The canonical SMILES for 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nc4ccccc4c(=O)n3C[C@H]3CCCO3)ccc21.

What is the InChIKey of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?

The InChIKey is VLDKTTCCHIJQBD-OXJNMPFZSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16(24(31)19-9-10-23-18(14-19)11-12-28(23)17(2)30)34-26-27-22-8-4-3-7-21(22)25(32)29(26)15-20-6-5-13-33-20/h3-4,7-10,14,16,20H,5-6,11-13,15H2,1-2H3/t16-,20+/m0/s1.

What are the key properties of 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one?

2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one has a molecular weight of 477.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 27351037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).