ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate

C23H20Cl2N2O4S — CID 59250029

IUPACethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2ccc(OC)cc2OC)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20Cl2N2O4S/c1-4-31-23(28)21-20(16-8-6-14(24)9-18(16)25)17(11-26)22(32-21)27-12-13-5-7-15(29-2)10-19(13)30-3/h5-10,27H,4,12H2,1-3H3
InChIKeyFIVRSLYQKFAMEF-UHFFFAOYSA-N
MW491.40 g/mol
LogP6.40
Rot. Bonds8

About ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate

ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate (PubChem CID 59250029) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate
PubChem CID59250029
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Nameethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCc2ccc(OC)cc2OC)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C23H20Cl2N2O4S/c1-4-31-23(28)21-20(16-8-6-14(24)9-18(16)25)17(11-26)22(32-21)27-12-13-5-7-15(29-2)10-19(13)30-3/h5-10,27H,4,12H2,1-3H3
InChIKeyFIVRSLYQKFAMEF-UHFFFAOYSA-N
XLogP6.40
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[(2,4-dimethoxyphenyl)methylamino]-4-nitro-1,3-thiazole-2-carboxylate
CID 162517450
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 4-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 154640277
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 11588450
4-O-ethyl 2-O-prop-2-enyl 5-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 84563516
5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3357191
2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
CID 114881040
ethyl 4-cyano-5-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
CID 1397342
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 104853998
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
ethyl 4-cyano-5-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16848206
2-(2,4-dichlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2709356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate (CID 59250029) is ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NCc2ccc(OC)cc2OC)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate?
The InChIKey is FIVRSLYQKFAMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-4-31-23(28)21-20(16-8-6-14(24)9-18(16)25)17(11-26)22(32-21)27-12-13-5-7-15(29-2)10-19(13)30-3/h5-10,27H,4,12H2,1-3H3.
What are the key properties of ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate?
ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate has a molecular weight of 491.40 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 59250029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).