ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C23H21FN2O3S — CID 84560416

IUPACethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3S/c1-3-29-23(28)21-20(16-7-9-17(24)10-8-16)14(2)30-22(21)26-19(27)13-6-15-4-11-18(25)12-5-15/h4-13H,3,25H2,1-2H3,(H,26,27)/b13-6+
InChIKeyITVQSQYWJDVEQS-AWNIVKPZSA-N
MW424.50 g/mol
LogP5.27
Rot. Bonds6

About ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 84560416) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
PubChem CID84560416
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Nameethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc(C)c1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3S/c1-3-29-23(28)21-20(16-7-9-17(24)10-8-16)14(2)30-22(21)26-19(27)13-6-15-4-11-18(25)12-5-15/h4-13H,3,25H2,1-2H3,(H,26,27)/b13-6+
InChIKeyITVQSQYWJDVEQS-AWNIVKPZSA-N
XLogP5.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19199801
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 5-methyl-4-(4-nitrophenyl)-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4132352
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 84560424
ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]amino]-5-methyl-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 19195437
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 84560416) is ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccc(N)cc2)sc(C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is ITVQSQYWJDVEQS-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-3-29-23(28)21-20(16-7-9-17(24)10-8-16)14(2)30-22(21)26-19(27)13-6-15-4-11-18(25)12-5-15/h4-13H,3,25H2,1-2H3,(H,26,27)/b13-6+.
What are the key properties of ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 84560416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).