ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate

C15H15ClN2O2S — CID 103289167

IUPACethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(SCc2ccccc2Cl)c1N
InChIInChI=1S/C15H15ClN2O2S/c1-2-20-15(19)11-7-8-18-14(13(11)17)21-9-10-5-3-4-6-12(10)16/h3-8H,2,9,17H2,1H3
InChIKeyCAAOPNUAWXASRJ-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.79
Rot. Bonds5

About ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate

ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate (PubChem CID 103289167) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate
PubChem CID103289167
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Nameethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(SCc2ccccc2Cl)c1N
InChIInChI=1S/C15H15ClN2O2S/c1-2-20-15(19)11-7-8-18-14(13(11)17)21-9-10-5-3-4-6-12(10)16/h3-8H,2,9,17H2,1H3
InChIKeyCAAOPNUAWXASRJ-UHFFFAOYSA-N
XLogP3.79
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-1-ethyl-6-oxopyrimidine-5-carboxylate
CID 7748770
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
ethyl 3-amino-2-(oxetan-3-ylsulfanyl)pyridine-4-carboxylate
CID 79325861
ethyl 5-[(2-chlorophenyl)methylsulfanylmethyl]-1-methylpyrazole-4-carboxylate
CID 103288026
2-[(2-chlorophenyl)methylsulfanyl]-5-methylpyridin-3-amine
CID 103288225
ethyl 4-[[2-(2-chlorophenyl)acetyl]-methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171547149
ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
CID 167658682
ethyl 2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carboxylate
CID 3336540
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
ethyl 2-(2-chlorophenyl)pyridine-3-carboxylate
CID 54268736
ethyl 3-amino-2-(2,2-difluoroethoxy)pyridine-4-carboxylate
CID 82006675

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate (CID 103289167) is ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(SCc2ccccc2Cl)c1N.
What is the InChIKey of ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate?
The InChIKey is CAAOPNUAWXASRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-2-20-15(19)11-7-8-18-14(13(11)17)21-9-10-5-3-4-6-12(10)16/h3-8H,2,9,17H2,1H3.
What are the key properties of ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate?
ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate has a molecular weight of 322.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carboxylate is sourced from PubChem (CID 103289167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).