ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate

C15H12F3NO3S — CID 176522039

IUPACethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SCC1=C=O
InChIInChI=1S/C15H12F3NO3S/c1-2-22-14(21)12-9(7-20)8-23-13(12)19-11-5-3-10(4-6-11)15(16,17)18/h3-6,19H,2,8H2,1H3
InChIKeyRHVKHIAYUYKLOP-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.40
Rot. Bonds4

About ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate

ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate (PubChem CID 176522039) has the molecular formula C15H12F3NO3S and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
PubChem CID176522039
Molecular FormulaC15H12F3NO3S
Molecular Weight343.33 g/mol
Exact Mass343.05
IUPAC Nameethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SCC1=C=O
InChIInChI=1S/C15H12F3NO3S/c1-2-22-14(21)12-9(7-20)8-23-13(12)19-11-5-3-10(4-6-11)15(16,17)18/h3-6,19H,2,8H2,1H3
InChIKeyRHVKHIAYUYKLOP-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[1-[2-(trifluoromethyl)anilino]ethylidene]oxolan-2-one
CID 16195102
Ethyl 4-(methylsulfanyl)-2-thioxo-3-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1486797
Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1488613
(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate
CID 54585624
ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 2741422
Ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 3701516
Ethyl 3-(4-ethylphenyl)-4-methyl-2-(2,2,2-trifluoro-1-methoxycarbonylethylidene)-2,3-dihydrothiazole-5-carboxylate
CID 634451
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
ethyl (E)-4,4,4-trifluoro-3-(4-methylanilino)but-2-enoate
CID 11300263
ethyl (Z)-2-methyl-3-[4-(trifluoromethyl)anilino]but-2-enoate
CID 44603968
methyl (Z)-3-anilino-3-benzylsulfanyl-2-(trifluoromethyl)prop-2-enoate
CID 134920767
methyl (Z)-3-benzylsulfanyl-3-(4-ethylanilino)-2-(trifluoromethyl)prop-2-enoate
CID 134920770

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate (CID 176522039) is ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)SCC1=C=O.
What is the InChIKey of ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
The InChIKey is RHVKHIAYUYKLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3S/c1-2-22-14(21)12-9(7-20)8-23-13(12)19-11-5-3-10(4-6-11)15(16,17)18/h3-6,19H,2,8H2,1H3.
What are the key properties of ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate?
ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate has a molecular weight of 343.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxomethylidene)-2-[4-(trifluoromethyl)anilino]thiophene-3-carboxylate is sourced from PubChem (CID 176522039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).