1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione

C32H37N5O4S — CID 68673355

About 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione

1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673355) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

• Compound Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione
• PubChem CID: 68673355
• Molecular Formula: C32H37N5O4S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.26
• IUPAC Name: 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione
• SMILES: CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3cccnc3CCn3ccc4sccc4c3=O)ccc21
• InChI: InChI=1S/C32H37N5O4S/c1-5-37-26-10-9-23(20-27(26)35(4)30(39)32(2,3)31(37)40)41-18-7-14-33-21-22-8-6-15-34-25(22)11-16-36-17-12-28-24(29(36)38)13-19-42-28/h6,8-10,12-13,15,17,19-20,33H,5,7,11,14,16,18,21H2,1-4H3
• InChIKey: UHESVFHDNLPDRA-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione?

The IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673355) is 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione.

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

The canonical SMILES for 1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCNCc3cccnc3CCn3ccc4sccc4c3=O)ccc21.

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

The InChIKey is UHESVFHDNLPDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-5-37-26-10-9-23(20-27(26)35(4)30(39)32(2,3)31(37)40)41-18-7-14-33-21-22-8-6-15-34-25(22)11-16-36-17-12-28-24(29(36)38)13-19-42-28/h6,8-10,12-13,15,17,19-20,33H,5,7,11,14,16,18,21H2,1-4H3.

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

1-ethyl-3,3,5-trimethyl-7-[3-[[2-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione has a molecular weight of 587.75 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 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-[2-(4-oxothieno[3,2-c]pyridin-5-yl)ethyl]-3-pyridinyl]methylamino]propoxy]-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).