1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione

C29H32N4O4S — CID 66960828

About 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (PubChem CID 66960828) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 66960828
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3cccs3)ccc21
• InChI: InChI=1S/C29H32N4O4S/c1-5-33-23-9-8-20(17-24(23)30(4)27(35)29(2,3)28(33)36)18-31(19-21-7-6-16-38-21)13-14-32-12-10-25-22(26(32)34)11-15-37-25/h6-12,15-17H,5,13-14,18-19H2,1-4H3
• InChIKey: VTLDBQIVYZMGBJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 79.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione (CID 66960828) is 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(CN(CCn3ccc4occc4c3=O)Cc3cccs3)ccc21.

What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

The InChIKey is VTLDBQIVYZMGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-5-33-23-9-8-20(17-24(23)30(4)27(35)29(2,3)28(33)36)18-31(19-21-7-6-16-38-21)13-14-32-12-10-25-22(26(32)34)11-15-37-25/h6-12,15-17H,5,13-14,18-19H2,1-4H3.

What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione?

1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione has a molecular weight of 532.67 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[[2-(4-oxofuro[3,2-c]pyridin-5-yl)ethyl-(thiophen-2-ylmethyl)amino]methyl]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 66960828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).