diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H21NO8S — CID 6154140

IUPACdiethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)/C=C/c2ccco2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21NO8S/c1-4-26-19(24)16-12(3)17(20(25)27-5-2)30-18(16)21-14(22)11-29-15(23)9-8-13-7-6-10-28-13/h6-10H,4-5,11H2,1-3H3,(H,21,22)/b9-8+
InChIKeyCQKHMFJULSKZQZ-CMDGGOBGSA-N
MW435.45 g/mol
LogP3.20
Rot. Bonds9

About diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 6154140) has the molecular formula C20H21NO8S and a molecular weight of 435.45 g/mol. Its IUPAC name is diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID6154140
Molecular FormulaC20H21NO8S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Namediethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)/C=C/c2ccco2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H21NO8S/c1-4-26-19(24)16-12(3)17(20(25)27-5-2)30-18(16)21-14(22)11-29-15(23)9-8-13-7-6-10-28-13/h6-10H,4-5,11H2,1-3H3,(H,21,22)/b9-8+
InChIKeyCQKHMFJULSKZQZ-CMDGGOBGSA-N
XLogP3.20
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 5216936
methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2506277
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
ethyl 5-ethyl-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7852209
ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2103607
ethyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 6277389
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 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 5-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8919026
ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5029291

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 6154140) is diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)/C=C/c2ccco2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CQKHMFJULSKZQZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21NO8S/c1-4-26-19(24)16-12(3)17(20(25)27-5-2)30-18(16)21-14(22)11-29-15(23)9-8-13-7-6-10-28-13/h6-10H,4-5,11H2,1-3H3,(H,21,22)/b9-8+.
What are the key properties of diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 435.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 6154140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).