ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C23H23N3O7S — CID 42979671

IUPACethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)sc(C(=O)NC)c1C
InChIInChI=1S/C23H23N3O7S/c1-4-31-23(30)19-14(2)20(21(29)25-3)34-22(19)26-17(27)13-33-18(28)10-7-15-5-8-16(9-6-15)32-12-11-24/h5-10H,4,12-13H2,1-3H3,(H,25,29)(H,26,27)/b10-7+
InChIKeyZIOMCDOMXRLXLR-JXMROGBWSA-N
MW485.52 g/mol
LogP2.69
Rot. Bonds10

About ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 42979671) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID42979671
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Nameethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)sc(C(=O)NC)c1C
InChIInChI=1S/C23H23N3O7S/c1-4-31-23(30)19-14(2)20(21(29)25-3)34-22(19)26-17(27)13-33-18(28)10-7-15-5-8-16(9-6-15)32-12-11-24/h5-10H,4,12-13H2,1-3H3,(H,25,29)(H,26,27)/b10-7+
InChIKeyZIOMCDOMXRLXLR-JXMROGBWSA-N
XLogP2.69
TPSA143.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(4-cyanophenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7818652
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 7818194
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 7763825
ethyl 5-(dimethylcarbamoyl)-2-[[2-[3-(4-fluorophenyl)prop-2-enoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 5029291
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
(2-anilino-2-oxoethyl) (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41219123
ethyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2558628
ethyl 2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17469407
ethyl 5-carbamoyl-4-methyl-2-[[2-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 2103607
ethyl 5-acetyl-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1186008
diethyl 5-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6154140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 42979671) is ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)cc2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is ZIOMCDOMXRLXLR-JXMROGBWSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-4-31-23(30)19-14(2)20(21(29)25-3)34-22(19)26-17(27)13-33-18(28)10-7-15-5-8-16(9-6-15)32-12-11-24/h5-10H,4,12-13H2,1-3H3,(H,25,29)(H,26,27)/b10-7+.
What are the key properties of ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 42979671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).