ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate

C16H13F3O3S2 — CID 25192388

IUPACethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2C(F)(F)F)sc(C=O)c1SC
InChIInChI=1S/C16H13F3O3S2/c1-3-22-15(21)12-13(24-11(8-20)14(12)23-2)9-6-4-5-7-10(9)16(17,18)19/h4-8H,3H2,1-2H3
InChIKeyJRQYSFHJOFLXRZ-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.14
Rot. Bonds5

About ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate

ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate (PubChem CID 25192388) has the molecular formula C16H13F3O3S2 and a molecular weight of 374.41 g/mol. Its IUPAC name is ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate
PubChem CID25192388
Molecular FormulaC16H13F3O3S2
Molecular Weight374.41 g/mol
Exact Mass374.03
IUPAC Nameethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2C(F)(F)F)sc(C=O)c1SC
InChIInChI=1S/C16H13F3O3S2/c1-3-22-15(21)12-13(24-11(8-20)14(12)23-2)9-6-4-5-7-10(9)16(17,18)19/h4-8H,3H2,1-2H3
InChIKeyJRQYSFHJOFLXRZ-UHFFFAOYSA-N
XLogP5.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate (CID 25192388) is ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2C(F)(F)F)sc(C=O)c1SC.
What is the InChIKey of ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
The InChIKey is JRQYSFHJOFLXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3S2/c1-3-22-15(21)12-13(24-11(8-20)14(12)23-2)9-6-4-5-7-10(9)16(17,18)19/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate?
ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-4-methylsulfanyl-2-[2-(trifluoromethyl)phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 25192388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).