ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate

C29H28ClF3N4O4S2 — CID 68916706

About ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate

ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate (PubChem CID 68916706) has the molecular formula C29H28ClF3N4O4S2 and a molecular weight of 653.15 g/mol. Its IUPAC name is ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
• PubChem CID: 68916706
• Molecular Formula: C29H28ClF3N4O4S2
• Molecular Weight: 653.15 g/mol
• Exact Mass: 652.12
• IUPAC Name: ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate
• SMILES: CCOC(=O)CCc1sc(CC2SC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)nc1C
• InChI: InChI=1S/C29H28ClF3N4O4S2/c1-5-41-24(38)12-11-21-15(2)34-23(42-21)14-22-27-35-36-28(29(31,32)33)37(27)19-10-9-16(30)13-18(19)26(43-22)17-7-6-8-20(39-3)25(17)40-4/h6-10,13,22,26H,5,11-12,14H2,1-4H3
• InChIKey: JOLNDHBPOCAFMF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 88.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.15
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate?

The IUPAC name of ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate (CID 68916706) is ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate is CCOC(=O)CCc1sc(CC2SC(c3cccc(OC)c3OC)c3cc(Cl)ccc3-n3c2nnc3C(F)(F)F)nc1C.

What is the InChIKey of ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate?

The InChIKey is JOLNDHBPOCAFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4S2/c1-5-41-24(38)12-11-21-15(2)34-23(42-21)14-22-27-35-36-28(29(31,32)33)37(27)19-10-9-16(30)13-18(19)26(43-22)17-7-6-8-20(39-3)25(17)40-4/h6-10,13,22,26H,5,11-12,14H2,1-4H3.

What are the key properties of ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate?

ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate has a molecular weight of 653.15 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[8-chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]methyl]-4-methyl-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 68916706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).