ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate

C18H20N2O3S — CID 78844739

IUPACethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cccnc2)sc(C)c1CC
InChIInChI=1S/C18H20N2O3S/c1-4-14-12(3)24-17(16(14)18(22)23-5-2)20-15(21)9-8-13-7-6-10-19-11-13/h6-11H,4-5H2,1-3H3,(H,20,21)/b9-8+
InChIKeyUJSZINUNVPUCEE-CMDGGOBGSA-N
MW344.44 g/mol
LogP3.84
Rot. Bonds6

About ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate

ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 78844739) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID78844739
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Nameethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2cccnc2)sc(C)c1CC
InChIInChI=1S/C18H20N2O3S/c1-4-14-12(3)24-17(16(14)18(22)23-5-2)20-15(21)9-8-13-7-6-10-19-11-13/h6-11H,4-5H2,1-3H3,(H,20,21)/b9-8+
InChIKeyUJSZINUNVPUCEE-CMDGGOBGSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
ethyl 4-ethyl-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-5-methylthiophene-3-carboxylate
CID 5092745
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
ethyl N-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 121465085
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5128113
(E)-N-(2-ethylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148246
propan-2-yl 4-ethyl-5-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 6041921

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate (CID 78844739) is ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2cccnc2)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is UJSZINUNVPUCEE-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-4-14-12(3)24-17(16(14)18(22)23-5-2)20-15(21)9-8-13-7-6-10-19-11-13/h6-11H,4-5H2,1-3H3,(H,20,21)/b9-8+.
What are the key properties of ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 78844739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).