diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

C30H33N3O5S — CID 124554761

IUPACdiethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C30H33N3O5S/c1-8-37-29(35)27-19(4)28(30(36)38-9-2)39-26(27)16-25(34)22(17-31)15-21-14-18(3)33(20(21)5)24-12-10-23(11-13-24)32(6)7/h10-15H,8-9,16H2,1-7H3/b22-15-
InChIKeyNAVXYZVFIQPHQY-JCMHNJIXSA-N
MW547.68 g/mol
LogP5.60
Rot. Bonds10

About diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 124554761) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID124554761
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Namediethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(CC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C30H33N3O5S/c1-8-37-29(35)27-19(4)28(30(36)38-9-2)39-26(27)16-25(34)22(17-31)15-21-14-18(3)33(20(21)5)24-12-10-23(11-13-24)32(6)7/h10-15H,8-9,16H2,1-7H3/b22-15-
InChIKeyNAVXYZVFIQPHQY-JCMHNJIXSA-N
XLogP5.60
TPSA101.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-cyano-5-[3-cyano-4-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2-carboxylate
CID 4575796
diethyl 5-[3-cyano-4-[4-(diethylamino)-2-hydroxyphenyl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3991245
diethyl 5-[3-cyano-4-(3-hydroxyphenyl)-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3926092
diethyl 5-[(Z)-4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124551544
diethyl 5-[4-(3-chloro-4-methoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008176
diethyl 5-[4-(5-bromo-2-prop-2-enoxyphenyl)-3-cyano-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3396278
diethyl 5-[3-cyano-2-oxo-4-(4-propan-2-yloxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 4662153
(E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 1355210
diethyl 5-[3-cyano-2-oxo-4-(4-prop-2-ynoxyphenyl)but-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 3377799
diethyl 5-[(Z)-3-cyano-4-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124546144
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
(E)-N-(4-chlorophenyl)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 1354739

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 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) is diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(CC(=O)/C(C#N)=C\c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NAVXYZVFIQPHQY-JCMHNJIXSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-8-37-29(35)27-19(4)28(30(36)38-9-2)39-26(27)16-25(34)22(17-31)15-21-14-18(3)33(20(21)5)24-12-10-23(11-13-24)32(6)7/h10-15H,8-9,16H2,1-7H3/b22-15-.
What are the key properties of diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 547.68 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(Z)-3-cyano-4-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 124554761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).