ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H20N2O4S — CID 21382461

IUPACethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C22H20N2O4S/c1-5-11-28-18-9-7-16(8-10-18)12-17(13-23)20(25)24-21-19(22(26)27-6-2)14(3)15(4)29-21/h1,7-10,12H,6,11H2,2-4H3,(H,24,25)/b17-12+
InChIKeyBQZXLVJHFKTKGW-SFQUDFHCSA-N
MW408.48 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382461) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21382461
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESC#CCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C22H20N2O4S/c1-5-11-28-18-9-7-16(8-10-18)12-17(13-23)20(25)24-21-19(22(26)27-6-2)14(3)15(4)29-21/h1,7-10,12H,6,11H2,2-4H3,(H,24,25)/b17-12+
InChIKeyBQZXLVJHFKTKGW-SFQUDFHCSA-N
XLogP4.10
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3258329
ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4025856
ethyl 2-[[(E)-2-cyano-3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382460
methyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1187354
ethyl 2-[[2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4286850
ethyl 2-[[(E)-3-(3-bromo-4-ethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382319
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 48836654
ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4010841
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
ethyl 2-[[2-cyano-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3939716
diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3377799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 21382461) is ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is C#CCOc1ccc(/C=C(\C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BQZXLVJHFKTKGW-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-5-11-28-18-9-7-16(8-10-18)12-17(13-23)20(25)24-21-19(22(26)27-6-2)14(3)15(4)29-21/h1,7-10,12H,6,11H2,2-4H3,(H,24,25)/b17-12+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).