3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

C19H12F3NO3S — CID 168528228

IUPAC3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(-c2ccco2)ccc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H12F3NO3S/c20-19(21,22)14-5-7-17(23-11-14)27-16-6-3-12(15-2-1-9-26-15)10-13(16)4-8-18(24)25/h1-11H,(H,24,25)
InChIKeyNYVOMRSPZBEQHA-UHFFFAOYSA-N
MW391.37 g/mol
LogP5.61
Rot. Bonds5

About 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (PubChem CID 168528228) has the molecular formula C19H12F3NO3S and a molecular weight of 391.37 g/mol. Its IUPAC name is 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
PubChem CID168528228
Molecular FormulaC19H12F3NO3S
Molecular Weight391.37 g/mol
Exact Mass391.05
IUPAC Name3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(-c2ccco2)ccc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H12F3NO3S/c20-19(21,22)14-5-7-17(23-11-14)27-16-6-3-12(15-2-1-9-26-15)10-13(16)4-8-18(24)25/h1-11H,(H,24,25)
InChIKeyNYVOMRSPZBEQHA-UHFFFAOYSA-N
XLogP5.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-Fluorophenyl)-5-(furan-2-yl)thiophen-3-yl]pyridine
CID 118903766
3-(4-Fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-1-pyridin-4-ylpropan-1-one
CID 5244886
S-pyridin-2-yl 5-[(4-fluorophenyl)methyl]furan-2-carbothioate
CID 21358921
Ethyl 3-[2-[[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67185003
2-[2-[[3-(Trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylic acid
CID 67185593
Ethyl 3-[2-([[4-(trifluoromethyl)pyridin-2-yl]oxy]methyl)-1-benzothiophen-7-yl]benzoate
CID 67186232
3-[2-[[6-(1,2,2-Trifluoroethoxy)-3-pyridinyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 67187346
4-[2-(4-Fluorophenyl)-5-(furan-2-ylmethyl)thiophen-3-yl]pyridine
CID 118903778
(3-Ethoxy-2,6-difluorophenyl)-(5-pyridin-3-ylthiophen-2-yl)methanone
CID 122652944
(3-Ethoxy-2,6-difluorophenyl)-(5-pyridin-4-ylthiophen-2-yl)methanone
CID 122652984
[4,4-Difluoro-7-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]heptyl] prop-2-enoate
CID 146390717
[2,2,3,3,4,4-Hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate
CID 146391353

Frequently Asked Questions

What is the IUPAC name of 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (CID 168528228) is 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(-c2ccco2)ccc1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The InChIKey is NYVOMRSPZBEQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO3S/c20-19(21,22)14-5-7-17(23-11-14)27-16-6-3-12(15-2-1-9-26-15)10-13(16)4-8-18(24)25/h1-11H,(H,24,25).
What are the key properties of 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid has a molecular weight of 391.37 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(furan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 168528228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).