ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C28H21ClN2O4S — CID 3804141

IUPACethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C#N)=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C28H21ClN2O4S/c1-3-34-28(33)25-23(18-6-4-17(2)5-7-18)16-36-27(25)31-26(32)20(15-30)14-22-12-13-24(35-22)19-8-10-21(29)11-9-19/h4-14,16H,3H2,1-2H3,(H,31,32)
InChIKeyJWFMNJDHCYMCJR-UHFFFAOYSA-N
MW517.01 g/mol
LogP7.36
Rot. Bonds7

About ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 3804141) has the molecular formula C28H21ClN2O4S and a molecular weight of 517.01 g/mol. Its IUPAC name is ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID3804141
Molecular FormulaC28H21ClN2O4S
Molecular Weight517.01 g/mol
Exact Mass516.09
IUPAC Nameethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C#N)=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C28H21ClN2O4S/c1-3-34-28(33)25-23(18-6-4-17(2)5-7-18)16-36-27(25)31-26(32)20(15-30)14-22-12-13-24(35-22)19-8-10-21(29)11-9-19/h4-14,16H,3H2,1-2H3,(H,31,32)
InChIKeyJWFMNJDHCYMCJR-UHFFFAOYSA-N
XLogP7.36
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 57.36
H-Bond Donors ≤ 51
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-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3285990
ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3729179
ethyl 4-(4-bromophenyl)-2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]thiophene-3-carboxylate
CID 4281780
ethyl 2-[[3-(5-bromo-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 3826310
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 2793690
ethyl 4-(4-chlorophenyl)-2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 4138399
ethyl 2-[[(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2491283
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4138322
ethyl 2-[[2-cyano-3-(2-hydroxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1181710
ethyl 2-[[(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6284645
ethyl 2-[[3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3113839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 3804141) is ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C(C#N)=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is JWFMNJDHCYMCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O4S/c1-3-34-28(33)25-23(18-6-4-17(2)5-7-18)16-36-27(25)31-26(32)20(15-30)14-22-12-13-24(35-22)19-8-10-21(29)11-9-19/h4-14,16H,3H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 517.01 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 3804141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).