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

C27H22ClN5O3S — CID 166043589

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

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 166043589) has the molecular formula C27H22ClN5O3S and a molecular weight of 532.03 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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 166043589
• Molecular Formula: C27H22ClN5O3S
• Molecular Weight: 532.03 g/mol
• Exact Mass: 531.11
• 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-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)C3Cc3ccccn3)cc2Cl)c1
• InChI: InChI=1S/C27H22ClN5O3S/c1-16-7-10-30-23(12-16)32-25(34)19-6-5-17(13-20(19)28)15-33-22(14-18-4-2-3-9-29-18)26(35)31-21-8-11-37-24(21)27(33)36/h2-13,22H,14-15H2,1H3,(H,31,35)(H,30,32,34)
• InChIKey: CHKMZEBTZVPGQE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.03
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)benzamide (CID 166043589) is 2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(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-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is CHKMZEBTZVPGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O3S/c1-16-7-10-30-23(12-16)32-25(34)19-6-5-17(13-20(19)28)15-33-22(14-18-4-2-3-9-29-18)26(35)31-21-8-11-37-24(21)27(33)36/h2-13,22H,14-15H2,1H3,(H,31,35)(H,30,32,34).

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-(4-methyl-2-pyridinyl)benzamide?

2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 532.03 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 166043589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).