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

C24H23ClF3N3O3S — CID 68922314

About propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-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-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (PubChem CID 68922314) has the molecular formula C24H23ClF3N3O3S and a molecular weight of 525.98 g/mol. Its IUPAC name is propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-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-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate
• PubChem CID: 68922314
• Molecular Formula: C24H23ClF3N3O3S
• Molecular Weight: 525.98 g/mol
• Exact Mass: 525.11
• IUPAC Name: propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-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)c1C
• InChI: InChI=1S/C24H23ClF3N3O3S/c1-12(2)34-20(32)11-19-22-29-30-23(24(26,27)28)31(22)17-9-8-14(25)10-16(17)21(35-19)15-6-5-7-18(33-4)13(15)3/h5-10,12,19,21H,11H2,1-4H3
• InChIKey: AABIQOYYRQOVPR-UHFFFAOYSA-N
• XLogP: 6.48
• 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	525.98
LogP ≤ 5	6.48
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-(3-methoxy-2-methylphenyl)-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-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate (CID 68922314) is propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-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-(3-methoxy-2-methylphenyl)-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-(3-methoxy-2-methylphenyl)-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)c1C.

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

The InChIKey is AABIQOYYRQOVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3S/c1-12(2)34-20(32)11-19-22-29-30-23(24(26,27)28)31(22)17-9-8-14(25)10-16(17)21(35-19)15-6-5-7-18(33-4)13(15)3/h5-10,12,19,21H,11H2,1-4H3.

What are the key properties of propan-2-yl 2-[8-chloro-6-(3-methoxy-2-methylphenyl)-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-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate has a molecular weight of 525.98 g/mol, XLogP of 6.48, 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-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetate is sourced from PubChem (CID 68922314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).