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

C31H24ClF3N4O3S — CID 167586344

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

2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167586344) has the molecular formula C31H24ClF3N4O3S and a molecular weight of 625.07 g/mol. Its IUPAC name is 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 167586344
• Molecular Formula: C31H24ClF3N4O3S
• Molecular Weight: 625.07 g/mol
• Exact Mass: 624.12
• IUPAC Name: 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(C4CC4)cc3CC(=O)C2Cc2ccccn2)cc1Cl
• InChI: InChI=1S/C31H24ClF3N4O3S/c32-23-11-17(4-8-22(23)29(41)38-27-9-7-20(15-37-27)31(33,34)35)16-39-24(14-21-3-1-2-10-36-21)25(40)12-19-13-26(18-5-6-18)43-28(19)30(39)42/h1-4,7-11,13,15,18,24H,5-6,12,14,16H2,(H,37,38,41)
• InChIKey: HVVQGPAHWRMLEM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.07
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167586344) is 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(CN2C(=O)c3sc(C4CC4)cc3CC(=O)C2Cc2ccccn2)cc1Cl.

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

The InChIKey is HVVQGPAHWRMLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N4O3S/c32-23-11-17(4-8-22(23)29(41)38-27-9-7-20(15-37-27)31(33,34)35)16-39-24(14-21-3-1-2-10-36-21)25(40)12-19-13-26(18-5-6-18)43-28(19)30(39)42/h1-4,7-11,13,15,18,24H,5-6,12,14,16H2,(H,37,38,41).

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

2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 625.07 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[2-cyclopropyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167586344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).