methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate

C13H17N3O2S — CID 79295651

IUPACmethyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate
SMILESCOC(=O)C(CC(C)C)n1c(=S)[nH]c2cnccc21
InChIInChI=1S/C13H17N3O2S/c1-8(2)6-11(12(17)18-3)16-10-4-5-14-7-9(10)15-13(16)19/h4-5,7-8,11H,6H2,1-3H3,(H,15,19)
InChIKeyNSFRDCYVLTZDNB-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.85
Rot. Bonds4

About methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate

methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate (PubChem CID 79295651) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate
PubChem CID79295651
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate
SMILESCOC(=O)C(CC(C)C)n1c(=S)[nH]c2cnccc21
InChIInChI=1S/C13H17N3O2S/c1-8(2)6-11(12(17)18-3)16-10-4-5-14-7-9(10)15-13(16)19/h4-5,7-8,11H,6H2,1-3H3,(H,15,19)
InChIKeyNSFRDCYVLTZDNB-UHFFFAOYSA-N
XLogP2.85
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

(R)-1-(3-Pyridylthiocarbamoyl)pyrrolidine-2-carboxylic Acid
CID 102343877
1,5-Dimethyl-2-mercaptoimidazolo[4,5-c]pyridinium trifluoroacetate
CID 19374676
methyl (2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamothioyl]amino]butanoate
CID 18655674
ethyl 2-(2-oxo-3-(piperidin-4-yl)-2,3-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)acetate
CID 67335408
6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoic acid
CID 70374418
ethyl 6-(2,2-dimethyl-1H-imidazo[4,5-c]pyridin-3-yl)hexanoate
CID 70410106
ethyl 6-(2,2-dimethyl-3H-imidazo[4,5-c]pyridin-1-yl)hexanoate
CID 70411031
(2S)-1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 102443407
1-(3-Pyridylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 138109304
4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoic acid
CID 140171725
tert-butyl 4-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)butanoate
CID 140171774
Tert-butyl 1-(pyridin-3-ylcarbamothioyl)pyrrolidine-2-carboxylate
CID 140242916

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate?
The IUPAC name of methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate (CID 79295651) is methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate is COC(=O)C(CC(C)C)n1c(=S)[nH]c2cnccc21.
What is the InChIKey of methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate?
The InChIKey is NSFRDCYVLTZDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(2)6-11(12(17)18-3)16-10-4-5-14-7-9(10)15-13(16)19/h4-5,7-8,11H,6H2,1-3H3,(H,15,19).
What are the key properties of methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate?
methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate has a molecular weight of 279.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)pentanoate is sourced from PubChem (CID 79295651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).