5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C31H26N4O2S — CID 15952768

About 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 15952768) has the molecular formula C31H26N4O2S and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• PubChem CID: 15952768
• Molecular Formula: C31H26N4O2S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.18
• IUPAC Name: 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
• SMILES: Cc1csc(-c2ccc(C(=O)N3Cc4ccc(C(=O)NCc5cccnc5)n4Cc4ccccc43)cc2)c1
• InChI: InChI=1S/C31H26N4O2S/c1-21-15-29(38-20-21)23-8-10-24(11-9-23)31(37)35-19-26-12-13-28(30(36)33-17-22-5-4-14-32-16-22)34(26)18-25-6-2-3-7-27(25)35/h2-16,20H,17-19H2,1H3,(H,33,36)
• InChIKey: LAXWGEPKBDZVEV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The IUPAC name of 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 15952768) is 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

What is the SMILES notation for 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The canonical SMILES for 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is Cc1csc(-c2ccc(C(=O)N3Cc4ccc(C(=O)NCc5cccnc5)n4Cc4ccccc43)cc2)c1.

What is the InChIKey of 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

The InChIKey is LAXWGEPKBDZVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O2S/c1-21-15-29(38-20-21)23-8-10-24(11-9-23)31(37)35-19-26-12-13-28(30(36)33-17-22-5-4-14-32-16-22)34(26)18-25-6-2-3-7-27(25)35/h2-16,20H,17-19H2,1H3,(H,33,36).

What are the key properties of 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?

5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 15952768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).