2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid

C23H26F3N3O5S3 — CID 58712972

IUPAC2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C23H26F3N3O5S3/c1-4-9-29(10-11-35-16-5-6-18(15(2)12-16)34-14-21(30)31)37(32,33)22-8-7-19(36-22)17-13-20(23(24,25)26)28(3)27-17/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,30,31)
InChIKeyOGFADFFIYBKAEI-UHFFFAOYSA-N
MW577.67 g/mol
LogP5.13
Rot. Bonds12

About 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 58712972) has the molecular formula C23H26F3N3O5S3 and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
PubChem CID58712972
Molecular FormulaC23H26F3N3O5S3
Molecular Weight577.67 g/mol
Exact Mass577.10
IUPAC Name2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
SMILESCCCN(CCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1
InChIInChI=1S/C23H26F3N3O5S3/c1-4-9-29(10-11-35-16-5-6-18(15(2)12-16)34-14-21(30)31)37(32,33)22-8-7-19(36-22)17-13-20(23(24,25)26)28(3)27-17/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,30,31)
InChIKeyOGFADFFIYBKAEI-UHFFFAOYSA-N
XLogP5.13
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-methyl-4-[3-[propyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propylsulfanyl]phenoxy]acetic acid
CID 58713174
2-[4-[2-[[4-(2-fluorophenyl)phenyl]sulfonyl-propylamino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58712928
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
CID 162579901
2-[4-[1-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]propan-2-ylsulfanyl]-2-methylphenoxy]acetic acid
CID 68745823
3-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylindol-5-yl]propanoic acid
CID 59808927
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-(3-phenylpropyl)amino]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 58713137
3,5-dimethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpyrazole
CID 2820449
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58713312
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 150507229
2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
CID 171612640
3-[5-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-[1,3]dioxolo[4,5-f]indol-7-yl]propanoic acid
CID 58837911

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid (CID 58712972) is 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid is CCCN(CCSc1ccc(OCC(=O)O)c(C)c1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1.
What is the InChIKey of 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is OGFADFFIYBKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5S3/c1-4-9-29(10-11-35-16-5-6-18(15(2)12-16)34-14-21(30)31)37(32,33)22-8-7-19(36-22)17-13-20(23(24,25)26)28(3)27-17/h5-8,12-13H,4,9-11,14H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 577.67 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 58712972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).