3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid

C23H20F3NO4S2 — CID 162603931

IUPAC3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OSc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO4S2/c1-13-11-17(12-14(2)21(13)15-3-5-16(6-4-15)23(24,25)26)31-33-20-8-7-18(32-20)22(30)27-10-9-19(28)29/h3-8,11-12H,9-10H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyIOMOZSJCIVKDTR-UHFFFAOYSA-N
MW495.54 g/mol
LogP6.34
Rot. Bonds8

About 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid

3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid (PubChem CID 162603931) has the molecular formula C23H20F3NO4S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid
PubChem CID162603931
Molecular FormulaC23H20F3NO4S2
Molecular Weight495.54 g/mol
Exact Mass495.08
IUPAC Name3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid
SMILESCc1cc(OSc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20F3NO4S2/c1-13-11-17(12-14(2)21(13)15-3-5-16(6-4-15)23(24,25)26)31-33-20-8-7-18(32-20)22(30)27-10-9-19(28)29/h3-8,11-12H,9-10H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyIOMOZSJCIVKDTR-UHFFFAOYSA-N
XLogP6.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[5-[3-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484565
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355922
3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 87417757
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]ethyl]thiophene-2-carbonyl]amino]propanoate
CID 67486822
methyl 3-[[5-[(1R)-1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-2-methylpropyl]thiophene-2-carbonyl]amino]propanoate
CID 68602969
3-[[5-[1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]butan-2-yl]thiophene-2-carbonyl]amino]propanoic acid
CID 59355960
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoate
CID 67484996
3-[[5-[1-[3-methyl-4-[4-(trifluoromethyl)phenyl]phenoxy]butyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11950353
3-[[4-[4-[[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-1,6-dien-4-yl]benzoyl]amino]propanoic acid
CID 16750429
3-[[5-[(1R)-1-[3,5-dimethyl-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67485586
methyl 3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]thiophene-2-carbonyl]amino]propanoate
CID 59356019
3-[[5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-4,4,4-trifluorobutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67484847

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid (CID 162603931) is 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid is Cc1cc(OSc2ccc(C(=O)NCCC(=O)O)s2)cc(C)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is IOMOZSJCIVKDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4S2/c1-13-11-17(12-14(2)21(13)15-3-5-16(6-4-15)23(24,25)26)31-33-20-8-7-18(32-20)22(30)27-10-9-19(28)29/h3-8,11-12H,9-10H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 495.54 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]sulfanylthiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 162603931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).