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

C17H17NO6S — CID 2506277

IUPACmethyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccco2)sc(C)c1C
InChIInChI=1S/C17H17NO6S/c1-10-11(2)25-16(15(10)17(21)22-3)18-13(19)9-24-14(20)7-6-12-5-4-8-23-12/h4-8H,9H2,1-3H3,(H,18,19)/b7-6+
InChIKeyJATCFTMTONBHRF-VOTSOKGWSA-N
MW363.39 g/mol
LogP2.94
Rot. Bonds6

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

methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2506277) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2506277
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Namemethyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccco2)sc(C)c1C
InChIInChI=1S/C17H17NO6S/c1-10-11(2)25-16(15(10)17(21)22-3)18-13(19)9-24-14(20)7-6-12-5-4-8-23-12/h4-8H,9H2,1-3H3,(H,18,19)/b7-6+
InChIKeyJATCFTMTONBHRF-VOTSOKGWSA-N
XLogP2.94
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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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
ethyl 4-ethyl-2-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 5216936
[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 7814051
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
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] furan-2-carboxylate
CID 2680648
propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 897188
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
methyl 2-[[2-(2-benzamidoacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7783102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2506277) is methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccco2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JATCFTMTONBHRF-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-10-11(2)25-16(15(10)17(21)22-3)18-13(19)9-24-14(20)7-6-12-5-4-8-23-12/h4-8H,9H2,1-3H3,(H,18,19)/b7-6+.
What are the key properties of methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 363.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2506277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).