3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate

C18H23N3O2S — CID 3058616

IUPAC3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate
SMILESCSc1cccc(Nc2ncccc2C(=O)OCCCN(C)C)c1
InChIInChI=1S/C18H23N3O2S/c1-21(2)11-6-12-23-18(22)16-9-5-10-19-17(16)20-14-7-4-8-15(13-14)24-3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,19,20)
InChIKeyUVATYIOGUPRNCT-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.66
Rot. Bonds8

About 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate

3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate (PubChem CID 3058616) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate
PubChem CID3058616
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate
SMILESCSc1cccc(Nc2ncccc2C(=O)OCCCN(C)C)c1
InChIInChI=1S/C18H23N3O2S/c1-21(2)11-6-12-23-18(22)16-9-5-10-19-17(16)20-14-7-4-8-15(13-14)24-3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,19,20)
InChIKeyUVATYIOGUPRNCT-UHFFFAOYSA-N
XLogP3.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(dimethylamino)propoxy]phenyl]-2-(3-fluoroanilino)pyridine-3-carboxamide
CID 86898718
3-dimethylphosphorylpropyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12669147
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
2-(3-methylsulfanylanilino)pyridine-3-sulfonamide
CID 53151377
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635
ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
N-(3-methylsulfanylphenyl)-2-(propylamino)pyridine-3-carboxamide
CID 62185086
2-(3-fluoroanilino)-N-methoxypyridine-3-carboxamide
CID 47246328
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342660
3-(dimethylamino)propyl 5-amino-2-fluorobenzoate
CID 114526431

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate (CID 3058616) is 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate is CSc1cccc(Nc2ncccc2C(=O)OCCCN(C)C)c1.
What is the InChIKey of 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
The InChIKey is UVATYIOGUPRNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-21(2)11-6-12-23-18(22)16-9-5-10-19-17(16)20-14-7-4-8-15(13-14)24-3/h4-5,7-10,13H,6,11-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate?
3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate has a molecular weight of 345.47 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-(3-methylsulfanylanilino)pyridine-3-carboxylate is sourced from PubChem (CID 3058616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).