methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate

C22H20N2O3S — CID 86583539

IUPACmethyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
SMILESCCOc1cc(-c2cccs2)cc(C(Nc2ccc(C#N)cc2)C(=O)OC)c1
InChIInChI=1S/C22H20N2O3S/c1-3-27-19-12-16(20-5-4-10-28-20)11-17(13-19)21(22(25)26-2)24-18-8-6-15(14-23)7-9-18/h4-13,21,24H,3H2,1-2H3
InChIKeyHVPWWEXUNJEPAK-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.01
Rot. Bonds7

About methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate

methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate (PubChem CID 86583539) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
PubChem CID86583539
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Namemethyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
SMILESCCOc1cc(-c2cccs2)cc(C(Nc2ccc(C#N)cc2)C(=O)OC)c1
InChIInChI=1S/C22H20N2O3S/c1-3-27-19-12-16(20-5-4-10-28-20)11-17(13-19)21(22(25)26-2)24-18-8-6-15(14-23)7-9-18/h4-13,21,24H,3H2,1-2H3
InChIKeyHVPWWEXUNJEPAK-UHFFFAOYSA-N
XLogP5.01
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate;hydrochloride
CID 22038736
2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
CID 22040023
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
methyl 2-(4-cyanoanilino)-2-(3,5-diformylphenyl)acetate
CID 86583533
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate?
The IUPAC name of methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate (CID 86583539) is methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate?
The canonical SMILES for methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate is CCOc1cc(-c2cccs2)cc(C(Nc2ccc(C#N)cc2)C(=O)OC)c1.
What is the InChIKey of methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate?
The InChIKey is HVPWWEXUNJEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-27-19-12-16(20-5-4-10-28-20)11-17(13-19)21(22(25)26-2)24-18-8-6-15(14-23)7-9-18/h4-13,21,24H,3H2,1-2H3.
What are the key properties of methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate?
methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate has a molecular weight of 392.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate is sourced from PubChem (CID 86583539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).