2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide

C28H23ClN4O3S — CID 167535435

About 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide

2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 167535435) has the molecular formula C28H23ClN4O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 167535435
• Molecular Formula: C28H23ClN4O3S
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.12
• IUPAC Name: 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)cc2Cl)c1
• InChI: InChI=1S/C28H23ClN4O3S/c1-17-7-10-31-25(12-17)32-27(35)21-6-5-18(13-22(21)29)16-33-23(15-20-4-2-3-9-30-20)24(34)14-19-8-11-37-26(19)28(33)36/h2-13,23H,14-16H2,1H3,(H,31,32,35)
• InChIKey: IODHMNZUCIYLPG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide (CID 167535435) is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(CN3C(=O)c4sccc4CC(=O)C3Cc3ccccn3)cc2Cl)c1.

What is the InChIKey of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is IODHMNZUCIYLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3S/c1-17-7-10-31-25(12-17)32-27(35)21-6-5-18(13-22(21)29)16-33-23(15-20-4-2-3-9-30-20)24(34)14-19-8-11-37-26(19)28(33)36/h2-13,23H,14-16H2,1H3,(H,31,32,35).

What are the key properties of 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide?

2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 531.04 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 167535435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).