methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate

C30H29N3O9S2 — CID 4622330

About methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate

methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (PubChem CID 4622330) has the molecular formula C30H29N3O9S2 and a molecular weight of 639.71 g/mol. Its IUPAC name is methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
• PubChem CID: 4622330
• Molecular Formula: C30H29N3O9S2
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.13
• IUPAC Name: methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate
• SMILES: CCOC(=O)c1cc2c(c(CSc3nc4cc(C(=O)OC)ccc4c(=O)n3CCc3ccc(S(N)(=O)=O)cc3)c1)OCOC2
• InChI: InChI=1S/C30H29N3O9S2/c1-3-41-29(36)20-12-21-15-40-17-42-26(21)22(13-20)16-43-30-32-25-14-19(28(35)39-2)6-9-24(25)27(34)33(30)11-10-18-4-7-23(8-5-18)44(31,37)38/h4-9,12-14H,3,10-11,15-17H2,1-2H3,(H2,31,37,38)
• InChIKey: LNQBXQQCZSDCMI-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 166.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?

The IUPAC name of methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate (CID 4622330) is methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate.

What is the SMILES notation for methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?

The canonical SMILES for methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is CCOC(=O)c1cc2c(c(CSc3nc4cc(C(=O)OC)ccc4c(=O)n3CCc3ccc(S(N)(=O)=O)cc3)c1)OCOC2.

What is the InChIKey of methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?

The InChIKey is LNQBXQQCZSDCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O9S2/c1-3-41-29(36)20-12-21-15-40-17-42-26(21)22(13-20)16-43-30-32-25-14-19(28(35)39-2)6-9-24(25)27(34)33(30)11-10-18-4-7-23(8-5-18)44(31,37)38/h4-9,12-14H,3,10-11,15-17H2,1-2H3,(H2,31,37,38).

What are the key properties of methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate?

methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate has a molecular weight of 639.71 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(6-ethoxycarbonyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazoline-7-carboxylate is sourced from PubChem (CID 4622330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).