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

C27H21F3N4O4S2 — CID 90298449

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

2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 90298449) has the molecular formula C27H21F3N4O4S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 90298449
• Molecular Formula: C27H21F3N4O4S2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.10
• IUPAC Name: 2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)c(C(F)(F)F)c4)cc3s2)nnn1C)c1ccccc1
• InChI: InChI=1S/C27H21F3N4O4S2/c1-14(15-6-4-3-5-7-15)38-26(37)31-25-24(32-33-34(25)2)22-13-21-20(40-22)12-19(39-21)17-9-8-16(11-23(35)36)18(10-17)27(28,29)30/h3-10,12-14H,11H2,1-2H3,(H,31,37)(H,35,36)/t14-/m1/s1
• InChIKey: RTEXFMLNBUIMAO-CQSZACIVSA-N
• XLogP: 7.38
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid (CID 90298449) is 2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid.

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

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

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

The InChIKey is RTEXFMLNBUIMAO-CQSZACIVSA-N. The full InChI is InChI=1S/C27H21F3N4O4S2/c1-14(15-6-4-3-5-7-15)38-26(37)31-25-24(32-33-34(25)2)22-13-21-20(40-22)12-19(39-21)17-9-8-16(11-23(35)36)18(10-17)27(28,29)30/h3-10,12-14H,11H2,1-2H3,(H,31,37)(H,35,36)/t14-/m1/s1.

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

2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 586.62 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 90298449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).