1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione

C33H39N5O4S — CID 68673724

About 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673724) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673724
• Molecular Formula: C33H39N5O4S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.27
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3cc(C)c4ccsc4c3=O)Cc3ccncc3)ccc21
• InChI: InChI=1S/C33H39N5O4S/c1-6-38-27-9-8-25(20-28(27)35(5)31(40)33(3,4)32(38)41)42-18-7-15-36(22-24-10-13-34-14-11-24)16-17-37-21-23(2)26-12-19-43-29(26)30(37)39/h8-14,19-21H,6-7,15-18,22H2,1-5H3
• InChIKey: DKFFNHJGTAIBAX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 87.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673724) is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.

What is the SMILES notation for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3cc(C)c4ccsc4c3=O)Cc3ccncc3)ccc21.

What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?

The InChIKey is DKFFNHJGTAIBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-6-38-27-9-8-25(20-28(27)35(5)31(40)33(3,4)32(38)41)42-18-7-15-36(22-24-10-13-34-14-11-24)16-17-37-21-23(2)26-12-19-43-29(26)30(37)39/h8-14,19-21H,6-7,15-18,22H2,1-5H3.

What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?

1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 601.77 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3,3,5-trimethyl-7-[3-[2-(4-methyl-7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).