ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C16H16N2O3S — CID 122452310

IUPACethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(-c3ccsc3)c12
InChIInChI=1S/C16H16N2O3S/c1-4-21-16(20)12-9(2)17-14-13(12)11(7-18(3)15(14)19)10-5-6-22-8-10/h5-8,17H,4H2,1-3H3
InChIKeyNCFWBUGUTQEUGU-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.08
Rot. Bonds3

About ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 122452310) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID122452310
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Nameethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(-c3ccsc3)c12
InChIInChI=1S/C16H16N2O3S/c1-4-21-16(20)12-9(2)17-14-13(12)11(7-18(3)15(14)19)10-5-6-22-8-10/h5-8,17H,4H2,1-3H3
InChIKeyNCFWBUGUTQEUGU-UHFFFAOYSA-N
XLogP3.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-hydroxy-3,3-dimethylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452394
ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452243
ethyl 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452239
ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452234
ethyl 4-[2-(1-acetyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452390
ethyl 4-[(3R)-3-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)but-1-ynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452305
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
4-O-ethyl 2-O-methyl 5-thiophen-3-yl-1H-pyrrole-2,4-dicarboxylate
CID 162404153
ethyl 5-methyl-7-thiophen-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 138756381
ethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 165461517
ethyl 2-methyl-5-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 53271415
ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 145130568

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 122452310) is ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(=O)n(C)cc(-c3ccsc3)c12.
What is the InChIKey of ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is NCFWBUGUTQEUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-4-21-16(20)12-9(2)17-14-13(12)11(7-18(3)15(14)19)10-5-6-22-8-10/h5-8,17H,4H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-7-oxo-4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 122452310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).