2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate

C21H17N2O4S- — CID 22039462

IUPAC2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate
SMILESCOc1cc(-c2ccsc2)c(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OC
InChIInChI=1S/C21H18N2O4S/c1-26-18-9-16(14-7-8-28-12-14)17(10-19(18)27-2)20(21(24)25)23-15-5-3-13(11-22)4-6-15/h3-10,12,20,23H,1-2H3,(H,24,25)/p-1
InChIKeyWLMYJAVSIOBNCK-UHFFFAOYSA-M
MW393.44 g/mol
LogP3.21
Rot. Bonds7

About 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate

2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate (PubChem CID 22039462) has the molecular formula C21H17N2O4S- and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate
PubChem CID22039462
Molecular FormulaC21H17N2O4S-
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate
SMILESCOc1cc(-c2ccsc2)c(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OC
InChIInChI=1S/C21H18N2O4S/c1-26-18-9-16(14-7-8-28-12-14)17(10-19(18)27-2)20(21(24)25)23-15-5-3-13(11-22)4-6-15/h3-10,12,20,23H,1-2H3,(H,24,25)/p-1
InChIKeyWLMYJAVSIOBNCK-UHFFFAOYSA-M
XLogP3.21
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate 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

2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate
CID 150167732
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
CID 22038791
N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanimidate;trifluoroborane
CID 22038882
2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 22039551

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate (CID 22039462) is 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate is COc1cc(-c2ccsc2)c(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OC.
What is the InChIKey of 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate?
The InChIKey is WLMYJAVSIOBNCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18N2O4S/c1-26-18-9-16(14-7-8-28-12-14)17(10-19(18)27-2)20(21(24)25)23-15-5-3-13(11-22)4-6-15/h3-10,12,20,23H,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate?
2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate has a molecular weight of 393.44 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate is sourced from PubChem (CID 22039462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).