2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid

C21H17ClF3N3O4S — CID 68916355

About 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid

2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (PubChem CID 68916355) has the molecular formula C21H17ClF3N3O4S and a molecular weight of 499.90 g/mol. Its IUPAC name is 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
• PubChem CID: 68916355
• Molecular Formula: C21H17ClF3N3O4S
• Molecular Weight: 499.90 g/mol
• Exact Mass: 499.06
• IUPAC Name: 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
• SMILES: COc1cccc(OC)c1[C@@H]1S[C@@H](CC(=O)O)c2nnc(C(F)(F)F)n2-c2ccc(Cl)cc21
• InChI: InChI=1S/C21H17ClF3N3O4S/c1-31-13-4-3-5-14(32-2)17(13)18-11-8-10(22)6-7-12(11)28-19(15(33-18)9-16(29)30)26-27-20(28)21(23,24)25/h3-8,15,18H,9H2,1-2H3,(H,29,30)/t15-,18+/m0/s1
• InChIKey: DJYCIUNKQDHJGH-MAUKXSAKSA-N
• XLogP: 5.31
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.90
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?

The IUPAC name of 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (CID 68916355) is 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?

The canonical SMILES for 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is COc1cccc(OC)c1[C@@H]1S[C@@H](CC(=O)O)c2nnc(C(F)(F)F)n2-c2ccc(Cl)cc21.

What is the InChIKey of 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?

The InChIKey is DJYCIUNKQDHJGH-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4S/c1-31-13-4-3-5-14(32-2)17(13)18-11-8-10(22)6-7-12(11)28-19(15(33-18)9-16(29)30)26-27-20(28)21(23,24)25/h3-8,15,18H,9H2,1-2H3,(H,29,30)/t15-,18+/m0/s1.

What are the key properties of 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid?

2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid has a molecular weight of 499.90 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6R)-8-chloro-6-(2,6-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is sourced from PubChem (CID 68916355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).