ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H17N3O3S — CID 2146760

IUPACethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccnc2)sc(C)c1C
InChIInChI=1S/C18H17N3O3S/c1-4-24-18(23)15-11(2)12(3)25-17(15)21-16(22)14(9-19)8-13-6-5-7-20-10-13/h5-8,10H,4H2,1-3H3,(H,21,22)/b14-8+
InChIKeyACQHVSYUYYARCP-RIYZIHGNSA-N
MW355.42 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2146760) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2146760
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Nameethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccnc2)sc(C)c1C
InChIInChI=1S/C18H17N3O3S/c1-4-24-18(23)15-11(2)12(3)25-17(15)21-16(22)14(9-19)8-13-6-5-7-20-10-13/h5-8,10H,4H2,1-3H3,(H,21,22)/b14-8+
InChIKeyACQHVSYUYYARCP-RIYZIHGNSA-N
XLogP3.48
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 1672531
Ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 2450646
2-[(Pyridin-3-ylcarbonyl)amino]ethyl thiophene-2-carboxylate
CID 649732
Methyl 3-(isonicotinamido)thiophene-2-carboxylate
CID 897624
Methyl 4-methyl-2-(2-(4-(pyridin-4-yl)phenyl)acetamido)thiophene-3-carboxylate
CID 45104966
Ethyl 2-amino-4-(pyridin-4-yl)thiophene-3-carboxylate
CID 874726
Ethyl 5'-(isonicotinamido)-[2,3'-bithiophene]-4'-carboxylate
CID 661910
Ethyl 4-cyano-3-methyl-5-(4-pyridylcarbonylamino)thiophene-2-carboxylate
CID 731728
Ethyl 4-cyano-3-methyl-5-[(3-pyridinylcarbonyl)amino]-2-thiophenecarboxylate
CID 868985
Ethyl 5-acetyl-4-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 896008
Methyl 5-methyl-2-[(3-pyridinylcarbonyl)amino]-3-thiophenecarboxylate
CID 1245092
Methyl 2-(pyridine-3-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 1277419

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2146760) is ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cccnc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ACQHVSYUYYARCP-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-4-24-18(23)15-11(2)12(3)25-17(15)21-16(22)14(9-19)8-13-6-5-7-20-10-13/h5-8,10H,4H2,1-3H3,(H,21,22)/b14-8+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-pyridin-3-ylprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2146760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).