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

C28H19BrClF3N4O3S — CID 167574796

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

4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167574796) has the molecular formula C28H19BrClF3N4O3S and a molecular weight of 663.90 g/mol. Its IUPAC name is 4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 167574796
• Molecular Formula: C28H19BrClF3N4O3S
• Molecular Weight: 663.90 g/mol
• Exact Mass: 662.00
• IUPAC Name: 4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Br)cc3CC(=O)[C@H]2Cc2ccccn2)cc1Cl
• InChI: InChI=1S/C28H19BrClF3N4O3S/c29-23-11-16-10-22(38)21(12-18-3-1-2-8-34-18)37(27(40)25(16)41-23)14-15-4-6-19(20(30)9-15)26(39)36-24-7-5-17(13-35-24)28(31,32)33/h1-9,11,13,21H,10,12,14H2,(H,35,36,39)/t21-/m1/s1
• InChIKey: GJMXJCZNZSQAGD-OAQYLSRUSA-N
• XLogP: 6.60
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167574796) is 4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(Br)cc3CC(=O)[C@H]2Cc2ccccn2)cc1Cl.

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

The InChIKey is GJMXJCZNZSQAGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H19BrClF3N4O3S/c29-23-11-16-10-22(38)21(12-18-3-1-2-8-34-18)37(27(40)25(16)41-23)14-15-4-6-19(20(30)9-15)26(39)36-24-7-5-17(13-35-24)28(31,32)33/h1-9,11,13,21H,10,12,14H2,(H,35,36,39)/t21-/m1/s1.

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

4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 663.90 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167574796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).