methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate

C13H20N2O2S — CID 113268490

IUPACmethyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate
SMILESCCSCCC(C)Nc1ccnc(C(=O)OC)c1
InChIInChI=1S/C13H20N2O2S/c1-4-18-8-6-10(2)15-11-5-7-14-12(9-11)13(16)17-3/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)
InChIKeyMDNSISUAQVSAIZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.81
Rot. Bonds7

About methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate

methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate (PubChem CID 113268490) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate
PubChem CID113268490
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate
SMILESCCSCCC(C)Nc1ccnc(C(=O)OC)c1
InChIInChI=1S/C13H20N2O2S/c1-4-18-8-6-10(2)15-11-5-7-14-12(9-11)13(16)17-3/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)
InChIKeyMDNSISUAQVSAIZ-UHFFFAOYSA-N
XLogP2.81
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-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 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate (CID 113268490) is methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate is CCSCCC(C)Nc1ccnc(C(=O)OC)c1.
What is the InChIKey of methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate?
The InChIKey is MDNSISUAQVSAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-18-8-6-10(2)15-11-5-7-14-12(9-11)13(16)17-3/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate?
methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylsulfanylbutan-2-ylamino)pyridine-2-carboxylate is sourced from PubChem (CID 113268490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).