ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

C23H18N2O4S — CID 1181708

IUPACethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C#N)=Cc1ccc(O)cc1
InChIInChI=1S/C23H18N2O4S/c1-2-29-23(28)20-19(16-6-4-3-5-7-16)14-30-22(20)25-21(27)17(13-24)12-15-8-10-18(26)11-9-15/h3-12,14,26H,2H2,1H3,(H,25,27)
InChIKeyNIPSSNONNTXENL-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.84
Rot. Bonds6

About ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 1181708) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID1181708
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Nameethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C#N)=Cc1ccc(O)cc1
InChIInChI=1S/C23H18N2O4S/c1-2-29-23(28)20-19(16-6-4-3-5-7-16)14-30-22(20)25-21(27)17(13-24)12-15-8-10-18(26)11-9-15/h3-12,14,26H,2H2,1H3,(H,25,27)
InChIKeyNIPSSNONNTXENL-UHFFFAOYSA-N
XLogP4.84
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-cyano-3-(2-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181710
ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2491283
ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 4281780
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 2793690
ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3823572
ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174432
ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4138322
ethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6392472
ethyl 2-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2130542
ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 4213762
ethyl 4-(4-chlorophenyl)-2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 4138399
ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3826310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (CID 1181708) is ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C#N)=Cc1ccc(O)cc1.
What is the InChIKey of ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is NIPSSNONNTXENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c1-2-29-23(28)20-19(16-6-4-3-5-7-16)14-30-22(20)25-21(27)17(13-24)12-15-8-10-18(26)11-9-15/h3-12,14,26H,2H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 1181708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).