methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate

C18H20N2O3S — CID 4791741

IUPACmethyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cccnc1Sc1ccc(C)cc1C
InChIInChI=1S/C18H20N2O3S/c1-12-6-7-15(13(2)11-12)24-18-14(5-4-9-20-18)17(22)19-10-8-16(21)23-3/h4-7,9,11H,8,10H2,1-3H3,(H,19,22)
InChIKeyUZKKOQZWWZGTKW-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.14
Rot. Bonds6

About methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate

methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate (PubChem CID 4791741) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate
PubChem CID4791741
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cccnc1Sc1ccc(C)cc1C
InChIInChI=1S/C18H20N2O3S/c1-12-6-7-15(13(2)11-12)24-18-14(5-4-9-20-18)17(22)19-10-8-16(21)23-3/h4-7,9,11H,8,10H2,1-3H3,(H,19,22)
InChIKeyUZKKOQZWWZGTKW-UHFFFAOYSA-N
XLogP3.14
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide
CID 111433755
2-(2,4-dimethylphenyl)sulfanyl-N-[2-[(4-hydroxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 55870004
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
CID 55848827
N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 38196668
2-(2,4-dimethylphenyl)sulfanyl-N'-(pyridine-2-carbonyl)pyridine-3-carbohydrazide
CID 32615130
2-(2,4-dimethylphenyl)sulfanyl-N,N-diethylpyridine-3-carboxamide
CID 52895221
methyl 3-[(2-methylpyridine-3-carbonyl)amino]propanoate
CID 78950792
2-(2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 24628486
N-(4-acetyl-1,3-thiazol-2-yl)-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 55435410
2-(2,4-dimethylphenyl)sulfanyl-N-(6-oxopiperidin-3-yl)pyridine-3-carboxamide
CID 60615984
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 55654288

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate (CID 4791741) is methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cccnc1Sc1ccc(C)cc1C.
What is the InChIKey of methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate?
The InChIKey is UZKKOQZWWZGTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-6-7-15(13(2)11-12)24-18-14(5-4-9-20-18)17(22)19-10-8-16(21)23-3/h4-7,9,11H,8,10H2,1-3H3,(H,19,22).
What are the key properties of methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate?
methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate has a molecular weight of 344.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 4791741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).