ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

C23H16BrClN2O4S — CID 3826310

IUPACethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(C#N)=Cc1cc(Br)ccc1O
InChIInChI=1S/C23H16BrClN2O4S/c1-2-31-23(30)20-18(13-3-6-17(25)7-4-13)12-32-22(20)27-21(29)15(11-26)9-14-10-16(24)5-8-19(14)28/h3-10,12,28H,2H2,1H3,(H,27,29)
InChIKeyOFXNLWHIRIVTAP-UHFFFAOYSA-N
MW531.82 g/mol
LogP6.26
Rot. Bonds6

About ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate

ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 3826310) has the molecular formula C23H16BrClN2O4S and a molecular weight of 531.82 g/mol. Its IUPAC name is ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
PubChem CID3826310
Molecular FormulaC23H16BrClN2O4S
Molecular Weight531.82 g/mol
Exact Mass529.97
IUPAC Nameethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(C#N)=Cc1cc(Br)ccc1O
InChIInChI=1S/C23H16BrClN2O4S/c1-2-31-23(30)20-18(13-3-6-17(25)7-4-13)12-32-22(20)27-21(29)15(11-26)9-14-10-16(24)5-8-19(14)28/h3-10,12,28H,2H2,1H3,(H,27,29)
InChIKeyOFXNLWHIRIVTAP-UHFFFAOYSA-N
XLogP6.26
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 56.26
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 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 4281780
ethyl 2-[[2-cyano-3-(2-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181710
ethyl 4-(4-chlorophenyl)-2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 4138399
ethyl 4-(4-bromophenyl)-2-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6392472
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 2793690
ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3804141
ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4138322
ethyl 2-[[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181708
ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2491283
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3248720
ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 3826310) is ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)C(C#N)=Cc1cc(Br)ccc1O.
What is the InChIKey of ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
The InChIKey is OFXNLWHIRIVTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClN2O4S/c1-2-31-23(30)20-18(13-3-6-17(25)7-4-13)12-32-22(20)27-21(29)15(11-26)9-14-10-16(24)5-8-19(14)28/h3-10,12,28H,2H2,1H3,(H,27,29).
What are the key properties of ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?
ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 531.82 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3826310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).