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

C23H26N2O5S — CID 18864183

IUPACethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)c(OC(C)C)c2)sc(C)c1C
InChIInChI=1S/C23H26N2O5S/c1-7-29-23(27)20-14(4)15(5)31-22(20)25-21(26)17(12-24)10-16-8-9-18(28-6)19(11-16)30-13(2)3/h8-11,13H,7H2,1-6H3,(H,25,26)/b17-10+
InChIKeyYVDKUFDWBSWMPV-LICLKQGHSA-N
MW442.54 g/mol
LogP4.88
Rot. Bonds8

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

ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 18864183) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID18864183
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)c(OC(C)C)c2)sc(C)c1C
InChIInChI=1S/C23H26N2O5S/c1-7-29-23(27)20-14(4)15(5)31-22(20)25-21(26)17(12-24)10-16-8-9-18(28-6)19(11-16)30-13(2)3/h8-11,13H,7H2,1-6H3,(H,25,26)/b17-10+
InChIKeyYVDKUFDWBSWMPV-LICLKQGHSA-N
XLogP4.88
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4010841
ethyl 2-[[(E)-3-(3-bromo-4-ethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382319
ethyl 2-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2130542
methyl 2-[[2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4035471
ethyl 2-[[2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3258329
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382345
ethyl 2-[[(E)-2-cyano-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6154206
ethyl 2-[[2-cyano-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3939716
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-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 18864183) is ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(OC)c(OC(C)C)c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is YVDKUFDWBSWMPV-LICLKQGHSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-7-29-23(27)20-14(4)15(5)31-22(20)25-21(26)17(12-24)10-16-8-9-18(28-6)19(11-16)30-13(2)3/h8-11,13H,7H2,1-6H3,(H,25,26)/b17-10+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 18864183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).