diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate

C35H37N3O7S — CID 23774294

About diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23774294) has the molecular formula C35H37N3O7S and a molecular weight of 643.76 g/mol. Its IUPAC name is diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 23774294
• Molecular Formula: C35H37N3O7S
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.24
• IUPAC Name: diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(C(=O)OCC)c1C
• InChI: InChI=1S/C35H37N3O7S/c1-5-27(31(39)37-32-28(33(40)43-6-2)21(4)30(46-32)35(42)44-7-3)45-34(41)29-23-15-11-12-16-25(23)36-26-17-18-38(20-24(26)29)19-22-13-9-8-10-14-22/h8-16,27H,5-7,17-20H2,1-4H3,(H,37,39)
• InChIKey: FFBYQNWEMVSRCG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 23774294) is diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is FFBYQNWEMVSRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O7S/c1-5-27(31(39)37-32-28(33(40)43-6-2)21(4)30(46-32)35(42)44-7-3)45-34(41)29-23-15-11-12-16-25(23)36-26-17-18-38(20-24(26)29)19-22-13-9-8-10-14-22/h8-16,27H,5-7,17-20H2,1-4H3,(H,37,39).

What are the key properties of diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 643.76 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[2-(2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)oxybutanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23774294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).