ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate

C19H21NO6S — CID 5216936

IUPACethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccco2)sc(C)c1CC
InChIInChI=1S/C19H21NO6S/c1-4-14-12(3)27-18(17(14)19(23)24-5-2)20-15(21)11-26-16(22)9-8-13-7-6-10-25-13/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyHZPXDQQNDDDDLB-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.58
Rot. Bonds8

About ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate

ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 5216936) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID5216936
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Nameethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccco2)sc(C)c1CC
InChIInChI=1S/C19H21NO6S/c1-4-14-12(3)27-18(17(14)19(23)24-5-2)20-15(21)11-26-16(22)9-8-13-7-6-10-25-13/h6-10H,4-5,11H2,1-3H3,(H,20,21)
InChIKeyHZPXDQQNDDDDLB-UHFFFAOYSA-N
XLogP3.58
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6154140
methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2506277
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209
ethyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 6277389
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034
ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate
CID 3915508
ethyl 5-(2,4-dichlorophenyl)-3-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 2440794
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate (CID 5216936) is ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C=Cc2ccco2)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is HZPXDQQNDDDDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-4-14-12(3)27-18(17(14)19(23)24-5-2)20-15(21)11-26-16(22)9-8-13-7-6-10-25-13/h6-10H,4-5,11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate?
ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5216936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).