2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide

C26H21ClN6O4S — CID 166043585

About 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide (PubChem CID 166043585) has the molecular formula C26H21ClN6O4S and a molecular weight of 549.01 g/mol. Its IUPAC name is 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide
• PubChem CID: 166043585
• Molecular Formula: C26H21ClN6O4S
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.10
• IUPAC Name: 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide
• SMILES: COc1cnnc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
• InChI: InChI=1S/C26H21ClN6O4S/c1-37-17-12-22(32-29-13-17)31-24(34)18-6-5-15(10-19(18)27)14-33-21(11-16-4-2-3-8-28-16)25(35)30-20-7-9-38-23(20)26(33)36/h2-10,12-13,21H,11,14H2,1H3,(H,30,35)(H,31,32,34)
• InChIKey: AZKYCBAMENHFIR-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?

The IUPAC name of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide (CID 166043585) is 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide.

What is the SMILES notation for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?

The canonical SMILES for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide is COc1cnnc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)C3Cc3ccccn3)cc2Cl)c1.

What is the InChIKey of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?

The InChIKey is AZKYCBAMENHFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O4S/c1-37-17-12-22(32-29-13-17)31-24(34)18-6-5-15(10-19(18)27)14-33-21(11-16-4-2-3-8-28-16)25(35)30-20-7-9-38-23(20)26(33)36/h2-10,12-13,21H,11,14H2,1H3,(H,30,35)(H,31,32,34).

What are the key properties of 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide?

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide has a molecular weight of 549.01 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(5-methoxypyridazin-3-yl)benzamide is sourced from PubChem (CID 166043585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).