ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C16H19N5O2S2 — CID 2816343

IUPACethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1C
InChIInChI=1S/C16H19N5O2S2/c1-5-23-10(22)7-24-16-20-19-14(21(16)4)13-12(17)11-8(2)6-9(3)18-15(11)25-13/h6H,5,7,17H2,1-4H3
InChIKeyNTFKMLNSLDZIIA-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2816343) has the molecular formula C16H19N5O2S2 and a molecular weight of 377.50 g/mol. Its IUPAC name is ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2816343
Molecular FormulaC16H19N5O2S2
Molecular Weight377.50 g/mol
Exact Mass377.10
IUPAC Nameethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1C
InChIInChI=1S/C16H19N5O2S2/c1-5-23-10(22)7-24-16-20-19-14(21(16)4)13-12(17)11-8(2)6-9(3)18-15(11)25-13/h6H,5,7,17H2,1-4H3
InChIKeyNTFKMLNSLDZIIA-UHFFFAOYSA-N
XLogP2.95
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

4,6-dimethyl-2-(4-prop-2-enyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)thieno[2,3-b]pyridin-3-amine
CID 11840854
ethyl 2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 860809
ethyl 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865787
ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135547374
2-pyrazol-1-ylethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 75418170
ethyl 2-[2-chloro-5-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)phenyl]sulfanylacetate
CID 58677914
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
3-amino-N,N-diethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 743752
3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;hydrochloride
CID 43810775
methyl 2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19717651
2-oxopropyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 170908746
ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
CID 38908845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2816343) is ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1C.
What is the InChIKey of ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is NTFKMLNSLDZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S2/c1-5-23-10(22)7-24-16-20-19-14(21(16)4)13-12(17)11-8(2)6-9(3)18-15(11)25-13/h6H,5,7,17H2,1-4H3.
What are the key properties of ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 377.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).