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

C21H17ClF3N3O3S — CID 68916266

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

2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (PubChem CID 68916266) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is 2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-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,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
• PubChem CID: 68916266
• Molecular Formula: C21H17ClF3N3O3S
• Molecular Weight: 483.90 g/mol
• Exact Mass: 483.06
• IUPAC Name: 2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid
• SMILES: COc1cccc([C@@H]2S[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C
• InChI: InChI=1S/C21H17ClF3N3O3S/c1-10-12(4-3-5-15(10)31-2)18-13-8-11(22)6-7-14(13)28-19(16(32-18)9-17(29)30)26-27-20(28)21(23,24)25/h3-8,16,18H,9H2,1-2H3,(H,29,30)/t16-,18-/m0/s1
• InChIKey: ZQXBRIFIECGAIS-WMZOPIPTSA-N
• XLogP: 5.61
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.90
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-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,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid (CID 68916266) is 2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-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,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-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,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is COc1cccc([C@@H]2S[C@@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C.

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

The InChIKey is ZQXBRIFIECGAIS-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-10-12(4-3-5-15(10)31-2)18-13-8-11(22)6-7-14(13)28-19(16(32-18)9-17(29)30)26-27-20(28)21(23,24)25/h3-8,16,18H,9H2,1-2H3,(H,29,30)/t16-,18-/m0/s1.

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

2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid has a molecular weight of 483.90 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6S)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic acid is sourced from PubChem (CID 68916266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).