propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate

C25H25ClF3N3O5S — CID 68920014

About propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (PubChem CID 68920014) has the molecular formula C25H25ClF3N3O5S and a molecular weight of 572.01 g/mol. Its IUPAC name is propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
• PubChem CID: 68920014
• Molecular Formula: C25H25ClF3N3O5S
• Molecular Weight: 572.01 g/mol
• Exact Mass: 571.12
• IUPAC Name: propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-c3c(OC)cc(Cl)cc32)c1OC
• InChI: InChI=1S/C25H25ClF3N3O5S/c1-12(2)37-19(33)11-18-23-30-31-24(25(27,28)29)32(23)20-15(9-13(26)10-17(20)35-4)22(38-18)14-7-6-8-16(34-3)21(14)36-5/h6-10,12,18,22H,11H2,1-5H3
• InChIKey: IRJHDSCLHOKDNW-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 84.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.01
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (CID 68920014) is propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-(2,3-dimethoxyphenyl)-10-methoxy-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-(2,3-dimethoxyphenyl)-10-methoxy-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-c3c(OC)cc(Cl)cc32)c1OC.

What is the InChIKey of propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate?

The InChIKey is IRJHDSCLHOKDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O5S/c1-12(2)37-19(33)11-18-23-30-31-24(25(27,28)29)32(23)20-15(9-13(26)10-17(20)35-4)22(38-18)14-7-6-8-16(34-3)21(14)36-5/h6-10,12,18,22H,11H2,1-5H3.

What are the key properties of propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-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-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate has a molecular weight of 572.01 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is sourced from PubChem (CID 68920014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).