methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate

C33H28N4O5S — CID 3493384

About methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate

methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate (PubChem CID 3493384) has the molecular formula C33H28N4O5S and a molecular weight of 592.68 g/mol. Its IUPAC name is methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
• PubChem CID: 3493384
• Molecular Formula: C33H28N4O5S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.18
• IUPAC Name: methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SC(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)nc2c1
• InChI: InChI=1S/C33H28N4O5S/c1-42-32(41)24-17-18-26-27(19-24)36-33(37(31(26)40)25-15-9-4-10-16-25)43-28(29(38)34-20-22-11-5-2-6-12-22)30(39)35-21-23-13-7-3-8-14-23/h2-19,28H,20-21H2,1H3,(H,34,38)(H,35,39)
• InChIKey: VJJUYXPKSXDSNL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate?

The IUPAC name of methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate (CID 3493384) is methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate.

What is the SMILES notation for methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate?

The canonical SMILES for methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SC(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)nc2c1.

What is the InChIKey of methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate?

The InChIKey is VJJUYXPKSXDSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O5S/c1-42-32(41)24-17-18-26-27(19-24)36-33(37(31(26)40)25-15-9-4-10-16-25)43-28(29(38)34-20-22-11-5-2-6-12-22)30(39)35-21-23-13-7-3-8-14-23/h2-19,28H,20-21H2,1H3,(H,34,38)(H,35,39).

What are the key properties of methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate?

methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate has a molecular weight of 592.68 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate is sourced from PubChem (CID 3493384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).