ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate

C16H16N4O3S — CID 92900725

IUPACethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C\c2cnn(C)c2)c(C#N)c1C
InChIInChI=1S/C16H16N4O3S/c1-4-23-16(22)14-10(2)12(7-17)15(24-14)19-13(21)6-5-11-8-18-20(3)9-11/h5-6,8-9H,4H2,1-3H3,(H,19,21)/b6-5-
InChIKeyHOUVSWGUGPMDFV-WAYWQWQTSA-N
MW344.40 g/mol
LogP2.49
Rot. Bonds5

About ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 92900725) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID92900725
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Nameethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)/C=C\c2cnn(C)c2)c(C#N)c1C
InChIInChI=1S/C16H16N4O3S/c1-4-23-16(22)14-10(2)12(7-17)15(24-14)19-13(21)6-5-11-8-18-20(3)9-11/h5-6,8-9H,4H2,1-3H3,(H,19,21)/b6-5-
InChIKeyHOUVSWGUGPMDFV-WAYWQWQTSA-N
XLogP2.49
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.49
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'}

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Related Compounds

ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 19578457
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 5220671
ethyl 2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 844242
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 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1397342
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810
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
methyl 4-cyano-5-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1220723
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 92900725) is ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)/C=C\c2cnn(C)c2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is HOUVSWGUGPMDFV-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-4-23-16(22)14-10(2)12(7-17)15(24-14)19-13(21)6-5-11-8-18-20(3)9-11/h5-6,8-9H,4H2,1-3H3,(H,19,21)/b6-5-.
What are the key properties of ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 92900725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).