ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C16H17NO4S — CID 722201

IUPACethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc(C)c1C
InChIInChI=1S/C16H17NO4S/c1-4-20-16(19)14-10(2)11(3)22-15(14)17-13(18)8-7-12-6-5-9-21-12/h5-9H,4H2,1-3H3,(H,17,18)/b8-7+
InChIKeyVGHUAKJVPRGBDI-BQYQJAHWSA-N
MW319.38 g/mol
LogP3.79
Rot. Bonds5

About ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 722201) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID722201
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Nameethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc(C)c1C
InChIInChI=1S/C16H17NO4S/c1-4-20-16(19)14-10(2)11(3)22-15(14)17-13(18)8-7-12-6-5-9-21-12/h5-9H,4H2,1-3H3,(H,17,18)/b8-7+
InChIKeyVGHUAKJVPRGBDI-BQYQJAHWSA-N
XLogP3.79
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 722201) is ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C=C/c2ccco2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is VGHUAKJVPRGBDI-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-4-20-16(19)14-10(2)11(3)22-15(14)17-13(18)8-7-12-6-5-9-21-12/h5-9H,4H2,1-3H3,(H,17,18)/b8-7+.
What are the key properties of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 722201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).