ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate

C17H18N4O3S — CID 19578457

IUPACethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C#N)c1C
InChIInChI=1S/C17H18N4O3S/c1-5-24-17(23)15-10(2)13(8-18)16(25-15)20-14(22)7-6-12-9-19-21(4)11(12)3/h6-7,9H,5H2,1-4H3,(H,20,22)/b7-6+
InChIKeyFMGGRXWYQKPZBL-VOTSOKGWSA-N
MW358.42 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 19578457) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID19578457
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C#N)c1C
InChIInChI=1S/C17H18N4O3S/c1-5-24-17(23)15-10(2)13(8-18)16(25-15)20-14(22)7-6-12-9-19-21(4)11(12)3/h6-7,9H,5H2,1-4H3,(H,20,22)/b7-6+
InChIKeyFMGGRXWYQKPZBL-VOTSOKGWSA-N
XLogP2.80
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_D(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 92900725
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 5220671
ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1397342
ethyl 5-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4199458
ethyl 5-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17111564
ethyl 5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 22783113
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1001159
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate (CID 19578457) is ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C/c2cnn(C)c2C)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is FMGGRXWYQKPZBL-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-5-24-17(23)15-10(2)13(8-18)16(25-15)20-14(22)7-6-12-9-19-21(4)11(12)3/h6-7,9H,5H2,1-4H3,(H,20,22)/b7-6+.
What are the key properties of ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 19578457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).