2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

C26H20F2N4O4S2 — CID 90298404

IUPAC2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4cc(F)c(CC(=O)O)c(F)c4)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C26H20F2N4O4S2/c1-13(14-6-4-3-5-7-14)36-26(35)29-25-24(30-31-32(25)2)22-12-21-20(38-22)11-19(37-21)15-8-17(27)16(10-23(33)34)18(28)9-15/h3-9,11-13H,10H2,1-2H3,(H,29,35)(H,33,34)/t13-/m1/s1
InChIKeyFRPXUIMQXHNOOM-CYBMUJFWSA-N
MW554.60 g/mol
LogP6.64
Rot. Bonds7

About 2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid

2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (PubChem CID 90298404) has the molecular formula C26H20F2N4O4S2 and a molecular weight of 554.60 g/mol. Its IUPAC name is 2-[2,6-difluoro-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 Name2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
PubChem CID90298404
Molecular FormulaC26H20F2N4O4S2
Molecular Weight554.60 g/mol
Exact Mass554.09
IUPAC Name2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4cc(F)c(CC(=O)O)c(F)c4)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C26H20F2N4O4S2/c1-13(14-6-4-3-5-7-14)36-26(35)29-25-24(30-31-32(25)2)22-12-21-20(38-22)11-19(37-21)15-8-17(27)16(10-23(33)34)18(28)9-15/h3-9,11-13H,10H2,1-2H3,(H,29,35)(H,33,34)/t13-/m1/s1
InChIKeyFRPXUIMQXHNOOM-CYBMUJFWSA-N
XLogP6.64
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid with MolForge

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Related Compounds

1-[2-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]phenyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 77106480
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298262
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298264
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
2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 90298406
2-[4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]-2-(trifluoromethyl)phenyl]acetic acid
CID 90298445
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
1-[2-fluoro-5-methyl-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298460
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
1-[2,5-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298471
1-[2,5-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298502
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-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-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid (CID 90298404) is 2-[2,6-difluoro-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-[2,6-difluoro-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-[2,6-difluoro-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(-c4cc(F)c(CC(=O)O)c(F)c4)cc3s2)nnn1C)c1ccccc1.
What is the InChIKey of 2-[2,6-difluoro-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 FRPXUIMQXHNOOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H20F2N4O4S2/c1-13(14-6-4-3-5-7-14)36-26(35)29-25-24(30-31-32(25)2)22-12-21-20(38-22)11-19(37-21)15-8-17(27)16(10-23(33)34)18(28)9-15/h3-9,11-13H,10H2,1-2H3,(H,29,35)(H,33,34)/t13-/m1/s1.
What are the key properties of 2-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid?
2-[2,6-difluoro-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 554.60 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-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 90298404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).