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

C28H22F2N4O4S2 — CID 90298264

IUPAC1-[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
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4cc(F)c(C5(C(=O)O)CC5)c(F)c4)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C28H22F2N4O4S2/c1-14(15-6-4-3-5-7-15)38-27(37)31-25-24(32-33-34(25)2)22-13-21-20(40-22)12-19(39-21)16-10-17(29)23(18(30)11-16)28(8-9-28)26(35)36/h3-7,10-14H,8-9H2,1-2H3,(H,31,37)(H,35,36)/t14-/m1/s1
InChIKeyWURLKZLIGFRUMU-CQSZACIVSA-N
MW580.64 g/mol
LogP7.13
Rot. Bonds7

About 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

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 (PubChem CID 90298264) has the molecular formula C28H22F2N4O4S2 and a molecular weight of 580.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90298264
Molecular FormulaC28H22F2N4O4S2
Molecular Weight580.64 g/mol
Exact Mass580.11
IUPAC Name1-[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
SMILESC[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4cc(F)c(C5(C(=O)O)CC5)c(F)c4)cc3s2)nnn1C)c1ccccc1
InChIInChI=1S/C28H22F2N4O4S2/c1-14(15-6-4-3-5-7-15)38-27(37)31-25-24(32-33-34(25)2)22-13-21-20(40-22)12-19(39-21)16-10-17(29)23(18(30)11-16)28(8-9-28)26(35)36/h3-7,10-14H,8-9H2,1-2H3,(H,31,37)(H,35,36)/t14-/m1/s1
InChIKeyWURLKZLIGFRUMU-CQSZACIVSA-N
XLogP7.13
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 70856266
1-{3'-Fluoro-4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazole-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71455703
1-[4-[4-[1-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71457480
1-[4-[4-[1-methyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71455704
1-(4'-{1-methyl-5-[1-(3-trifluoromethyl-phenyl)-ethoxycarbonylamino]-1H-[1,2,3]triazol-4-yl}-biphenyl-4-yl)-cyclopropanecarboxylic acid
CID 72704617
1-{3'-fluoro-4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-[1,2,3]triazole-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid methyl ester
CID 72704619
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-[4-[3-Fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78073351
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
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]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 90298404
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4cc(F)c(C5(C(=O)O)CC5)c(F)c4)cc3s2)nnn1C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is WURLKZLIGFRUMU-CQSZACIVSA-N. The full InChI is InChI=1S/C28H22F2N4O4S2/c1-14(15-6-4-3-5-7-15)38-27(37)31-25-24(32-33-34(25)2)22-13-21-20(40-22)12-19(39-21)16-10-17(29)23(18(30)11-16)28(8-9-28)26(35)36/h3-7,10-14H,8-9H2,1-2H3,(H,31,37)(H,35,36)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 580.64 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90298264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).