ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate

C32H27N3O3S — CID 4575796

IUPACethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)c(C#N)c1C
InChIInChI=1S/C32H27N3O3S/c1-5-38-32(37)31-21(3)28(19-34)30(39-31)17-29(36)26(18-33)16-25-15-20(2)35(22(25)4)27-13-11-24(12-14-27)23-9-7-6-8-10-23/h6-16H,5,17H2,1-4H3
InChIKeyTZJOVGYCLDKXPT-UHFFFAOYSA-N
MW533.65 g/mol
LogP6.90
Rot. Bonds8

About ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (PubChem CID 4575796) has the molecular formula C32H27N3O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
PubChem CID4575796
Molecular FormulaC32H27N3O3S
Molecular Weight533.65 g/mol
Exact Mass533.18
IUPAC Nameethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)c(C#N)c1C
InChIInChI=1S/C32H27N3O3S/c1-5-38-32(37)31-21(3)28(19-34)30(39-31)17-29(36)26(18-33)16-25-15-20(2)35(22(25)4)27-13-11-24(12-14-27)23-9-7-6-8-10-23/h6-16H,5,17H2,1-4H3
InChIKeyTZJOVGYCLDKXPT-UHFFFAOYSA-N
XLogP6.90
TPSA95.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124554761
ethyl 4-cyano-5-[3-cyano-2-oxo-4-(5-phenylsulfanylfuran-2-yl)but-3-enyl]-3-methylthiophene-2-carboxylate
CID 4315025
ethyl 4-cyano-5-[3-cyano-4-(4-hydroxy-3,5-diiodophenyl)-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4989145
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
ethyl 4-cyano-5-[3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 5207480
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
ethyl 4-cyano-5-[(E)-3-cyano-4-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 6035253
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
ethyl 4-cyano-5-[3-cyano-4-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4684266
ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1355832

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate (CID 4575796) is ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(CC(=O)C(C#N)=Cc2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
The InChIKey is TZJOVGYCLDKXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3S/c1-5-38-32(37)31-21(3)28(19-34)30(39-31)17-29(36)26(18-33)16-25-15-20(2)35(22(25)4)27-13-11-24(12-14-27)23-9-7-6-8-10-23/h6-16H,5,17H2,1-4H3.
What are the key properties of ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4575796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).