4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C32H34N4O5S — CID 98360111

About 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 98360111) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 98360111
• Molecular Formula: C32H34N4O5S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.22
• IUPAC Name: 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: CC[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C32H34N4O5S/c1-3-28(30(38)34-26-12-6-7-13-27(26)40-2)42-32-35-25-11-5-4-10-24(25)31(39)36(32)20-21-14-16-22(17-15-21)29(37)33-19-23-9-8-18-41-23/h4-7,10-17,23,28H,3,8-9,18-20H2,1-2H3,(H,33,37)(H,34,38)/t23-,28+/m0/s1
• InChIKey: VTNJIYZGOPOKSA-NEKDWFFYSA-N
• XLogP: 4.87
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 98360111) is 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CC[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)C(=O)Nc1ccccc1OC.

What is the InChIKey of 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The InChIKey is VTNJIYZGOPOKSA-NEKDWFFYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-3-28(30(38)34-26-12-6-7-13-27(26)40-2)42-32-35-25-11-5-4-10-24(25)31(39)36(32)20-21-14-16-22(17-15-21)29(37)33-19-23-9-8-18-41-23/h4-7,10-17,23,28H,3,8-9,18-20H2,1-2H3,(H,33,37)(H,34,38)/t23-,28+/m0/s1.

What are the key properties of 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 586.71 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 98360111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).