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

C28H20ClF3N4O3S — CID 167576931

About 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 167576931) has the molecular formula C28H20ClF3N4O3S and a molecular weight of 585.01 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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 167576931
• Molecular Formula: C28H20ClF3N4O3S
• Molecular Weight: 585.01 g/mol
• Exact Mass: 584.09
• IUPAC Name: 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(CN2C(=O)c3sccc3CC(=O)C2Cc2ccccn2)cc1Cl
• InChI: InChI=1S/C28H20ClF3N4O3S/c29-21-11-16(4-5-20(21)26(38)35-24-13-18(6-9-34-24)28(30,31)32)15-36-22(14-19-3-1-2-8-33-19)23(37)12-17-7-10-40-25(17)27(36)39/h1-11,13,22H,12,14-15H2,(H,34,35,38)
• InChIKey: GQWIFBAKAPKPQU-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.01
LogP ≤ 5	5.84
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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzamide (CID 167576931) is 2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-[4-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(CN2C(=O)c3sccc3CC(=O)C2Cc2ccccn2)cc1Cl.

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-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is GQWIFBAKAPKPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N4O3S/c29-21-11-16(4-5-20(21)26(38)35-24-13-18(6-9-34-24)28(30,31)32)15-36-22(14-19-3-1-2-8-33-19)23(37)12-17-7-10-40-25(17)27(36)39/h1-11,13,22H,12,14-15H2,(H,34,35,38).

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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 585.01 g/mol, XLogP of 5.84, 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-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 167576931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).