methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate

C15H16N2O6S — CID 54676132

IUPACmethyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(=O)Nc1sc(C)c(C)c1/C(O)=C(\C#N)C(=O)OC
InChIInChI=1S/C15H16N2O6S/c1-5-23-15(21)12(19)17-13-10(7(2)8(3)24-13)11(18)9(6-16)14(20)22-4/h18H,5H2,1-4H3,(H,17,19)/b11-9-
InChIKeyIFUZANGYNKLQGZ-LUAWRHEFSA-N
MW352.37 g/mol
LogP1.83
Rot. Bonds4

About methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate

methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate (PubChem CID 54676132) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate
PubChem CID54676132
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Namemethyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C(=O)Nc1sc(C)c(C)c1/C(O)=C(\C#N)C(=O)OC
InChIInChI=1S/C15H16N2O6S/c1-5-23-15(21)12(19)17-13-10(7(2)8(3)24-13)11(18)9(6-16)14(20)22-4/h18H,5H2,1-4H3,(H,17,19)/b11-9-
InChIKeyIFUZANGYNKLQGZ-LUAWRHEFSA-N
XLogP1.83
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3631957
ethyl 2-[[2-cyano-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3939716
ethyl 2-[[(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382496
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
ethyl 4,5-dimethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylate
CID 903505
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652
ethyl 2-[[2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4286850
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
2-[(2-methoxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 16777210
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 829701
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate (CID 54676132) is methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate is CCOC(=O)C(=O)Nc1sc(C)c(C)c1/C(O)=C(\C#N)C(=O)OC.
What is the InChIKey of methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate?
The InChIKey is IFUZANGYNKLQGZ-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-5-23-15(21)12(19)17-13-10(7(2)8(3)24-13)11(18)9(6-16)14(20)22-4/h18H,5H2,1-4H3,(H,17,19)/b11-9-.
What are the key properties of methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate?
methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate has a molecular weight of 352.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[2-[(2-ethoxy-2-oxoacetyl)amino]-4,5-dimethylthiophen-3-yl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 54676132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).