ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate

C21H20N2O2S — CID 142234389

IUPACethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(SCc3cccnc3)cc2)c1
InChIInChI=1S/C21H20N2O2S/c1-2-25-21(24)17-6-3-7-19(13-17)23-18-8-10-20(11-9-18)26-15-16-5-4-12-22-14-16/h3-14,23H,2,15H2,1H3
InChIKeyNNXIYVWNCLLILT-UHFFFAOYSA-N
MW364.47 g/mol
LogP5.29
Rot. Bonds7

About ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate

ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate (PubChem CID 142234389) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate
PubChem CID142234389
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Nameethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate
SMILESCCOC(=O)c1cccc(Nc2ccc(SCc3cccnc3)cc2)c1
InChIInChI=1S/C21H20N2O2S/c1-2-25-21(24)17-6-3-7-19(13-17)23-18-8-10-20(11-9-18)26-15-16-5-4-12-22-14-16/h3-14,23H,2,15H2,1H3
InChIKeyNNXIYVWNCLLILT-UHFFFAOYSA-N
XLogP5.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 38885627
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
CID 112989376
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
2-(4-ethoxyphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 46669161
2-(4-ethylphenoxy)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 55465757
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
CID 82535045
methyl 3-(4-pyridin-3-ylanilino)benzoate
CID 164589559
ethyl 5-(3-acetylanilino)pyridine-3-carboxylate
CID 82535061
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate?
The IUPAC name of ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate (CID 142234389) is ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate.
What is the SMILES notation for ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate?
The canonical SMILES for ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate is CCOC(=O)c1cccc(Nc2ccc(SCc3cccnc3)cc2)c1.
What is the InChIKey of ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate?
The InChIKey is NNXIYVWNCLLILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-2-25-21(24)17-6-3-7-19(13-17)23-18-8-10-20(11-9-18)26-15-16-5-4-12-22-14-16/h3-14,23H,2,15H2,1H3.
What are the key properties of ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate?
ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate has a molecular weight of 364.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(pyridin-3-ylmethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 142234389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).