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

C32H37N5O4S — CID 68673487

IUPAC1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccsc4c3=O)Cc3ccncc3)ccc21
InChIInChI=1S/C32H37N5O4S/c1-5-37-26-8-7-25(21-27(26)34(4)30(39)32(2,3)31(37)40)41-19-6-15-35(22-23-9-13-33-14-10-23)17-18-36-16-11-24-12-20-42-28(24)29(36)38/h7-14,16,20-21H,5-6,15,17-19,22H2,1-4H3
InChIKeyFBMPLKHXFQTJNM-UHFFFAOYSA-N
MW587.75 g/mol
LogP4.78
Rot. Bonds11

About 1-ethyl-3,3,5-trimethyl-7-[3-[2-(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-(7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (PubChem CID 68673487) 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-(7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
PubChem CID68673487
Molecular FormulaC32H37N5O4S
Molecular Weight587.75 g/mol
Exact Mass587.26
IUPAC Name1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN(CCn3ccc4ccsc4c3=O)Cc3ccncc3)ccc21
InChIInChI=1S/C32H37N5O4S/c1-5-37-26-8-7-25(21-27(26)34(4)30(39)32(2,3)31(37)40)41-19-6-15-35(22-23-9-13-33-14-10-23)17-18-36-16-11-24-12-20-42-28(24)29(36)38/h7-14,16,20-21H,5-6,15,17-19,22H2,1-4H3
InChIKeyFBMPLKHXFQTJNM-UHFFFAOYSA-N
XLogP4.78
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(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-(7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione (CID 68673487) is 1-ethyl-3,3,5-trimethyl-7-[3-[2-(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-(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-(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(CCn3ccc4ccsc4c3=O)Cc3ccncc3)ccc21.
What is the InChIKey of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(7-oxothieno[2,3-c]pyridin-6-yl)ethyl-(pyridin-4-ylmethyl)amino]propoxy]-1,5-benzodiazepine-2,4-dione?
The InChIKey is FBMPLKHXFQTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-5-37-26-8-7-25(21-27(26)34(4)30(39)32(2,3)31(37)40)41-19-6-15-35(22-23-9-13-33-14-10-23)17-18-36-16-11-24-12-20-42-28(24)29(36)38/h7-14,16,20-21H,5-6,15,17-19,22H2,1-4H3.
What are the key properties of 1-ethyl-3,3,5-trimethyl-7-[3-[2-(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-(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 587.75 g/mol, XLogP of 4.78, 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-(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 68673487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).