propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate

C23H20Cl2F3N3O3S — CID 68919299

About propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate

propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (PubChem CID 68919299) has the molecular formula C23H20Cl2F3N3O3S and a molecular weight of 546.40 g/mol. Its IUPAC name is propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
• PubChem CID: 68919299
• Molecular Formula: C23H20Cl2F3N3O3S
• Molecular Weight: 546.40 g/mol
• Exact Mass: 545.06
• IUPAC Name: propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
• SMILES: COc1cccc(C2SC(CC(=O)OC(C)C)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1Cl
• InChI: InChI=1S/C23H20Cl2F3N3O3S/c1-11(2)34-18(32)10-17-21-29-30-22(23(26,27)28)31(21)15-8-7-12(24)9-14(15)20(35-17)13-5-4-6-16(33-3)19(13)25/h4-9,11,17,20H,10H2,1-3H3
• InChIKey: BMIQFBJUGAIUTG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.40
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

The IUPAC name of propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (CID 68919299) is propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate.

What is the SMILES notation for propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

The canonical SMILES for propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is COc1cccc(C2SC(CC(=O)OC(C)C)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1Cl.

What is the InChIKey of propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

The InChIKey is BMIQFBJUGAIUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O3S/c1-11(2)34-18(32)10-17-21-29-30-22(23(26,27)28)31(21)15-8-7-12(24)9-14(15)20(35-17)13-5-4-6-16(33-3)19(13)25/h4-9,11,17,20H,10H2,1-3H3.

What are the key properties of propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate has a molecular weight of 546.40 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[8-chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is sourced from PubChem (CID 68919299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).