2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate

C17H15N2O3S- — CID 22038934

IUPAC2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
SMILESCCSc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1O
InChIInChI=1S/C17H16N2O3S/c1-2-23-15-9-12(5-8-14(15)20)16(17(21)22)19-13-6-3-11(10-18)4-7-13/h3-9,16,19-20H,2H2,1H3,(H,21,22)/p-1
InChIKeyRRBFYLWIODVXBQ-UHFFFAOYSA-M
MW327.39 g/mol
LogP2.28
Rot. Bonds6

About 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate

2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate (PubChem CID 22038934) has the molecular formula C17H15N2O3S- and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
PubChem CID22038934
Molecular FormulaC17H15N2O3S-
Molecular Weight327.39 g/mol
Exact Mass327.08
IUPAC Name2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
SMILESCCSc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1O
InChIInChI=1S/C17H16N2O3S/c1-2-23-15-9-12(5-8-14(15)20)16(17(21)22)19-13-6-3-11(10-18)4-7-13/h3-9,16,19-20H,2H2,1H3,(H,21,22)/p-1
InChIKeyRRBFYLWIODVXBQ-UHFFFAOYSA-M
XLogP2.28
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
CID 22038791
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate
CID 22039840
2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
CID 22039241

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate (CID 22038934) is 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate is CCSc1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1O.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate?
The InChIKey is RRBFYLWIODVXBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O3S/c1-2-23-15-9-12(5-8-14(15)20)16(17(21)22)19-13-6-3-11(10-18)4-7-13/h3-9,16,19-20H,2H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate?
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate has a molecular weight of 327.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 22038934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).