2-chloro-4-[[7-chloro-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

C28H20Cl2F3N5O4S — CID 166043552

About 2-chloro-4-[[7-chloro-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-[[7-chloro-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 166043552) has the molecular formula C28H20Cl2F3N5O4S and a molecular weight of 650.47 g/mol. Its IUPAC name is 2-chloro-4-[[7-chloro-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-[[7-chloro-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: 166043552
• Molecular Formula: C28H20Cl2F3N5O4S
• Molecular Weight: 650.47 g/mol
• Exact Mass: 649.06
• IUPAC Name: 2-chloro-4-[[7-chloro-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)c4sc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C28H20Cl2F3N5O4S/c1-42-21-11-23(35-12-17(21)28(31,32)33)37-25(39)16-6-5-14(8-18(16)29)13-38-20(9-15-4-2-3-7-34-15)26(40)36-19-10-22(30)43-24(19)27(38)41/h2-8,10-12,20H,9,13H2,1H3,(H,36,40)(H,35,37,39)
• InChIKey: JTKATBISAZCPES-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[7-chloro-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-[[7-chloro-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 166043552) is 2-chloro-4-[[7-chloro-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-[[7-chloro-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-[[7-chloro-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)c4sc(Cl)cc4NC(=O)C3Cc3ccccn3)cc2Cl)ncc1C(F)(F)F.

What is the InChIKey of 2-chloro-4-[[7-chloro-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 JTKATBISAZCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2F3N5O4S/c1-42-21-11-23(35-12-17(21)28(31,32)33)37-25(39)16-6-5-14(8-18(16)29)13-38-20(9-15-4-2-3-7-34-15)26(40)36-19-10-22(30)43-24(19)27(38)41/h2-8,10-12,20H,9,13H2,1H3,(H,36,40)(H,35,37,39).

What are the key properties of 2-chloro-4-[[7-chloro-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-[[7-chloro-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 650.47 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[7-chloro-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 166043552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).