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

C28H21ClF3N5O4S — CID 166043551

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-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 166043551) has the molecular formula C28H21ClF3N5O4S and a molecular weight of 616.02 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-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 166043551
• Molecular Formula: C28H21ClF3N5O4S
• Molecular Weight: 616.02 g/mol
• Exact Mass: 615.10
• 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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: COc1cc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C28H21ClF3N5O4S/c1-41-22-12-23(34-13-18(22)28(30,31)32)36-25(38)17-6-5-15(10-19(17)29)14-37-21(11-16-4-2-3-8-33-16)26(39)35-20-7-9-42-24(20)27(37)40/h2-10,12-13,21H,11,14H2,1H3,(H,35,39)(H,34,36,38)
• InChIKey: MCOOAADHMOBRFF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 166043551) 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-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(NC(=O)c2ccc(CN3C(=O)c4sccc4NC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F.

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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is MCOOAADHMOBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N5O4S/c1-41-22-12-23(34-13-18(22)28(30,31)32)36-25(38)17-6-5-15(10-19(17)29)14-37-21(11-16-4-2-3-8-33-16)26(39)35-20-7-9-42-24(20)27(37)40/h2-10,12-13,21H,11,14H2,1H3,(H,35,39)(H,34,36,38).

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-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 616.02 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxy-5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 166043551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).