methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate

C16H18N2O2S — CID 145096058

IUPACmethyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate
SMILESCCc1cccc(C)c1NSc1cnccc1C(=O)OC
InChIInChI=1S/C16H18N2O2S/c1-4-12-7-5-6-11(2)15(12)18-21-14-10-17-9-8-13(14)16(19)20-3/h5-10,18H,4H2,1-3H3
InChIKeyITFPTSGFGDCINC-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.86
Rot. Bonds5

About methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate

methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate (PubChem CID 145096058) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate
PubChem CID145096058
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Namemethyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate
SMILESCCc1cccc(C)c1NSc1cnccc1C(=O)OC
InChIInChI=1S/C16H18N2O2S/c1-4-12-7-5-6-11(2)15(12)18-21-14-10-17-9-8-13(14)16(19)20-3/h5-10,18H,4H2,1-3H3
InChIKeyITFPTSGFGDCINC-UHFFFAOYSA-N
XLogP3.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethyl-6-methylanilino)pyridine-4-carbothioamide
CID 114288025
methyl 4-[(2-methylphenyl)methyl]pyridine-3-carboxylate
CID 54547746
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413506
methyl 4-methylpyridine-3-carboxylate
CID 10877301
N,N'-bis(2-ethyl-6-methylphenyl)oxamide
CID 3725747
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
3-N-(2-ethyl-6-methylphenyl)-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 109101431
2-chloro-N-(2-ethyl-6-methylphenyl)-4-methoxy-3-methylbutanamide
CID 70010696
N'-(2-ethyl-6-methylphenyl)-N-(pyridin-3-ylmethyl)propanediamide
CID 108947663
3-(2-ethyl-6-methylanilino)-1-pyridin-3-ylbut-2-en-1-one
CID 23852380
methyl 8-ethylquinoline-4-carboxylate
CID 102941710
methyl 2-[[3-(2-ethyl-6-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112964582

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate (CID 145096058) is methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate is CCc1cccc(C)c1NSc1cnccc1C(=O)OC.
What is the InChIKey of methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate?
The InChIKey is ITFPTSGFGDCINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-12-7-5-6-11(2)15(12)18-21-14-10-17-9-8-13(14)16(19)20-3/h5-10,18H,4H2,1-3H3.
What are the key properties of methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate?
methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-ethyl-6-methylanilino)sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 145096058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).