ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate

C16H14N2O3S2 — CID 5220671

IUPACethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2cccs2)c(C#N)c1C
InChIInChI=1S/C16H14N2O3S2/c1-3-21-16(20)14-10(2)12(9-17)15(23-14)18-13(19)7-6-11-5-4-8-22-11/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyBLAGPSYBYKTZAS-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.82
Rot. Bonds5

About ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate (PubChem CID 5220671) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
PubChem CID5220671
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Nameethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2cccs2)c(C#N)c1C
InChIInChI=1S/C16H14N2O3S2/c1-3-21-16(20)14-10(2)12(9-17)15(23-14)18-13(19)7-6-11-5-4-8-22-11/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyBLAGPSYBYKTZAS-UHFFFAOYSA-N
XLogP3.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 4-cyano-3-methyl-5-[[(Z)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 92900725
ethyl 4-cyano-5-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-3-methylthiophene-2-carboxylate
CID 19578457
ethyl 5-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4199458
ethyl 4-(1,3-benzothiazol-2-yl)-3-methyl-5-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 16874604
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-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1397342
propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 2862870
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-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-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate (CID 5220671) is ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C=Cc2cccs2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
The InChIKey is BLAGPSYBYKTZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-3-21-16(20)14-10(2)12(9-17)15(23-14)18-13(19)7-6-11-5-4-8-22-11/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 5220671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).