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

C26H21FN4O4S2 — CID 90298401

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

2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (PubChem CID 90298401) has the molecular formula C26H21FN4O4S2 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
• PubChem CID: 90298401
• Molecular Formula: C26H21FN4O4S2
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.10
• IUPAC Name: 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
• SMILES: C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4F)cc3s2)nnn1C)c1ccccc1
• InChI: InChI=1S/C26H21FN4O4S2/c1-14(16-6-4-3-5-7-16)35-26(34)28-25-24(29-30-31(25)2)22-13-21-20(37-22)12-19(36-21)17-9-8-15(10-18(17)27)11-23(32)33/h3-10,12-14H,11H2,1-2H3,(H,28,34)(H,32,33)/t14-/m1/s1
• InChIKey: IFQZPOBKKPZRIO-CQSZACIVSA-N
• XLogP: 6.50
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (CID 90298401) is 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4F)cc3s2)nnn1C)c1ccccc1.

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

The InChIKey is IFQZPOBKKPZRIO-CQSZACIVSA-N. The full InChI is InChI=1S/C26H21FN4O4S2/c1-14(16-6-4-3-5-7-16)35-26(34)28-25-24(29-30-31(25)2)22-13-21-20(37-22)12-19(36-21)17-9-8-15(10-18(17)27)11-23(32)33/h3-10,12-14H,11H2,1-2H3,(H,28,34)(H,32,33)/t14-/m1/s1.

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

2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 536.61 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 90298401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).