ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

C15H14FNO3S — CID 176531545

IUPACethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)c(F)c2)SCC1=C=O
InChIInChI=1S/C15H14FNO3S/c1-3-20-15(19)13-10(7-18)8-21-14(13)17-11-5-4-9(2)12(16)6-11/h4-6,17H,3,8H2,1-2H3
InChIKeyFLMSHVSYWBEPEK-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate

ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (PubChem CID 176531545) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
PubChem CID176531545
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Nameethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(Nc2ccc(C)c(F)c2)SCC1=C=O
InChIInChI=1S/C15H14FNO3S/c1-3-20-15(19)13-10(7-18)8-21-14(13)17-11-5-4-9(2)12(16)6-11/h4-6,17H,3,8H2,1-2H3
InChIKeyFLMSHVSYWBEPEK-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)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

Related Compounds

Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1488613
Ethyl 4-anilino-2,5-dihydrothiophene-3-carboxylate
CID 310630
(5-oxo-2H-furan-4-yl)methyl N-(4-methylphenyl)carbamodithioate
CID 54585624
Methyl 4-(2,4-difluoroanilino)-2,5-dihydrothiophene-3-carboxylate
CID 2819502
methyl (2Z)-3-(benzylsulfanyl)-3-[(4-methylphenyl)amino]-2-(trifluoromethyl)prop-2-enoate
CID 6515606
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
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid methyl ester
CID 5377894
3-tert-Butylsulfanyl-3-(4-ethyl-phenylamino)-2-trifluoromethyl-acrylic acid ethyl ester
CID 5378272
methyl (Z)-2-cyano-3-(4-fluoro-2-methylanilino)-3-methylsulfanylprop-2-enoate
CID 57560848
methyl (Z)-2-cyano-3-(3-fluoro-2-methylanilino)-3-methylsulfanylprop-2-enoate
CID 57560851
methyl (Z)-2-cyano-3-(5-fluoro-2-methylanilino)-3-methylsulfanylprop-2-enoate
CID 57560893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate (CID 176531545) is ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(Nc2ccc(C)c(F)c2)SCC1=C=O.
What is the InChIKey of ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
The InChIKey is FLMSHVSYWBEPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-3-20-15(19)13-10(7-18)8-21-14(13)17-11-5-4-9(2)12(16)6-11/h4-6,17H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate?
ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-methylanilino)-4-(oxomethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 176531545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).