ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate

C16H16N2O5S — CID 4251166

IUPACethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccco2)sc(C(N)=O)c1C
InChIInChI=1S/C16H16N2O5S/c1-3-22-16(21)12-9(2)13(14(17)20)24-15(12)18-11(19)7-6-10-5-4-8-23-10/h4-8H,3H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyGFMIQWYEKVGEKT-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.58
Rot. Bonds6

About ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 4251166) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
PubChem CID4251166
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Nameethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccco2)sc(C(N)=O)c1C
InChIInChI=1S/C16H16N2O5S/c1-3-22-16(21)12-9(2)13(14(17)20)24-15(12)18-11(19)7-6-10-5-4-8-23-10/h4-8H,3H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyGFMIQWYEKVGEKT-UHFFFAOYSA-N
XLogP2.58
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895
diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6154140
ethyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 6070646
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 1292532
ethyl 2-[3-(furan-2-yl)prop-2-enoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 1366894
propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 897188
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 2354115
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 5206051
ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696
ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 5216936

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate (CID 4251166) is ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccco2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is GFMIQWYEKVGEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-3-22-16(21)12-9(2)13(14(17)20)24-15(12)18-11(19)7-6-10-5-4-8-23-10/h4-8H,3H2,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4251166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).