1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C29H23F3N4O4S2 — CID 90298466

About 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90298466) has the molecular formula C29H23F3N4O4S2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 90298466
• Molecular Formula: C29H23F3N4O4S2
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.11
• IUPAC Name: 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)c(C(F)(F)F)c4)cc3s2)nnn1C)c1ccccc1
• InChI: InChI=1S/C29H23F3N4O4S2/c1-15(16-6-4-3-5-7-16)40-27(39)33-25-24(34-35-36(25)2)23-14-22-21(42-23)13-20(41-22)17-8-9-18(19(12-17)29(30,31)32)28(10-11-28)26(37)38/h3-9,12-15H,10-11H2,1-2H3,(H,33,39)(H,37,38)/t15-/m1/s1
• InChIKey: NDIZVLKPGWDTTM-OAHLLOKOSA-N
• XLogP: 7.87
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 90298466) is 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(C5(C(=O)O)CC5)c(C(F)(F)F)c4)cc3s2)nnn1C)c1ccccc1.

What is the InChIKey of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is NDIZVLKPGWDTTM-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H23F3N4O4S2/c1-15(16-6-4-3-5-7-16)40-27(39)33-25-24(34-35-36(25)2)23-14-22-21(42-23)13-20(41-22)17-8-9-18(19(12-17)29(30,31)32)28(10-11-28)26(37)38/h3-9,12-15H,10-11H2,1-2H3,(H,33,39)(H,37,38)/t15-/m1/s1.

What are the key properties of 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?

1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 612.66 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90298466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).