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

C27H21F3N4O5S2 — CID 90298508

IUPAC2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4OC(F)(F)F)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C27H21F3N4O5S2/c1-14(16-6-4-3-5-7-16)38-26(37)31-25-24(32-33-34(25)2)22-13-21-20(41-22)12-19(40-21)17-9-8-15(11-23(35)36)10-18(17)39-27(28,29)30/h3-10,12-14H,11H2,1-2H3,(H,31,37)(H,35,36)/t14-/m1/s1
InChIKeyLZQXDURWVQFNLM-CQSZACIVSA-N
MW602.62 g/mol
LogP7.26
Rot. Bonds8

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

2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid (PubChem CID 90298508) has the molecular formula C27H21F3N4O5S2 and a molecular weight of 602.62 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]-3-(trifluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid
PubChem CID90298508
Molecular FormulaC27H21F3N4O5S2
Molecular Weight602.62 g/mol
Exact Mass602.09
IUPAC Name2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4OC(F)(F)F)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C27H21F3N4O5S2/c1-14(16-6-4-3-5-7-16)38-26(37)31-25-24(32-33-34(25)2)22-13-21-20(41-22)12-19(40-21)17-9-8-15(11-23(35)36)10-18(17)39-27(28,29)30/h3-10,12-14H,11H2,1-2H3,(H,31,37)(H,35,36)/t14-/m1/s1
InChIKeyLZQXDURWVQFNLM-CQSZACIVSA-N
XLogP7.26
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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]-3-(trifluoromethoxy)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]-3-(trifluoromethoxy)phenyl]acetic acid (CID 90298508) is 2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)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]-3-(trifluoromethoxy)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]-3-(trifluoromethoxy)phenyl]acetic acid is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4OC(F)(F)F)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]-3-(trifluoromethoxy)phenyl]acetic acid?
The InChIKey is LZQXDURWVQFNLM-CQSZACIVSA-N. The full InChI is InChI=1S/C27H21F3N4O5S2/c1-14(16-6-4-3-5-7-16)38-26(37)31-25-24(32-33-34(25)2)22-13-21-20(41-22)12-19(40-21)17-9-8-15(11-23(35)36)10-18(17)39-27(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]-3-(trifluoromethoxy)phenyl]acetic acid?
2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-3-(trifluoromethoxy)phenyl]acetic acid has a molecular weight of 602.62 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-3-(trifluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 90298508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).