methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate

C21H27ClN2O3S — CID 10180615

IUPACmethyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate
SMILESCCC(CSC)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC
InChIInChI=1S/C21H27ClN2O3S/c1-7-16(11-28-6)24-17-10-14(4)23-20(18(17)21(25)26-5)27-19-12(2)8-15(22)9-13(19)3/h8-10,16H,7,11H2,1-6H3,(H,23,24)
InChIKeyNIOMSWGSBCFSGQ-UHFFFAOYSA-N
MW422.98 g/mol
LogP5.79
Rot. Bonds8

About methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate

methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate (PubChem CID 10180615) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate
PubChem CID10180615
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Namemethyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate
SMILESCCC(CSC)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC
InChIInChI=1S/C21H27ClN2O3S/c1-7-16(11-28-6)24-17-10-14(4)23-20(18(17)21(25)26-5)27-19-12(2)8-15(22)9-13(19)3/h8-10,16H,7,11H2,1-6H3,(H,23,24)
InChIKeyNIOMSWGSBCFSGQ-UHFFFAOYSA-N
XLogP5.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.98
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate (CID 10180615) is methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate is CCC(CSC)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate?
The InChIKey is NIOMSWGSBCFSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-7-16(11-28-6)24-17-10-14(4)23-20(18(17)21(25)26-5)27-19-12(2)8-15(22)9-13(19)3/h8-10,16H,7,11H2,1-6H3,(H,23,24).
What are the key properties of methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate?
methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate has a molecular weight of 422.98 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2,6-dimethylphenoxy)-6-methyl-4-(1-methylsulfanylbutan-2-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 10180615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).