ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H26N2O5S — CID 18864166

IUPACethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(O)c(OC)c2)sc2c1CCC(CC)C2
InChIInChI=1S/C24H26N2O5S/c1-4-14-6-8-17-20(12-14)32-23(21(17)24(29)31-5-2)26-22(28)16(13-25)10-15-7-9-18(27)19(11-15)30-3/h7,9-11,14,27H,4-6,8,12H2,1-3H3,(H,26,28)/b16-10+
InChIKeyUBNILXUPSWDJPS-MHWRWJLKSA-N
MW454.55 g/mol
LogP4.70
Rot. Bonds7

About ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18864166) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18864166
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(O)c(OC)c2)sc2c1CCC(CC)C2
InChIInChI=1S/C24H26N2O5S/c1-4-14-6-8-17-20(12-14)32-23(21(17)24(29)31-5-2)26-22(28)16(13-25)10-15-7-9-18(27)19(11-15)30-3/h7,9-11,14,27H,4-6,8,12H2,1-3H3,(H,26,28)/b16-10+
InChIKeyUBNILXUPSWDJPS-MHWRWJLKSA-N
XLogP4.70
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
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'}

Analyze ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18863962
ethyl (6R)-2-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146738
ethyl 2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3662116
ethyl 2-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864177
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
ethyl 2-[[3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4242173
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40567155
ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382097
ethyl 2-[[(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382099

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18864166) is ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(O)c(OC)c2)sc2c1CCC(CC)C2.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UBNILXUPSWDJPS-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-4-14-6-8-17-20(12-14)32-23(21(17)24(29)31-5-2)26-22(28)16(13-25)10-15-7-9-18(27)19(11-15)30-3/h7,9-11,14,27H,4-6,8,12H2,1-3H3,(H,26,28)/b16-10+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18864166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).