2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C12H14N2O3S — CID 142686750

IUPAC2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCOC(=O)N1CCc2c(C#N)csc2C1
InChIInChI=1S/C12H14N2O3S/c1-16-4-5-17-12(15)14-3-2-10-9(6-13)8-18-11(10)7-14/h8H,2-5,7H2,1H3
InChIKeyJKGBCDNKDYGJFY-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.76
Rot. Bonds3

About 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 142686750) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID142686750
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOCCOC(=O)N1CCc2c(C#N)csc2C1
InChIInChI=1S/C12H14N2O3S/c1-16-4-5-17-12(15)14-3-2-10-9(6-13)8-18-11(10)7-14/h8H,2-5,7H2,1H3
InChIKeyJKGBCDNKDYGJFY-UHFFFAOYSA-N
XLogP1.76
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-3-cyano-4,7-dihydrothieno[2,3-c]pyridine-6(5H)-carboxylate
CID 2816609
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
tert-butyl N-[(4-cyano-3-methylthiophen-2-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 17936820
5-t-Butoxycarbonyl-3-methyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 18377353
ethyl 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 60709158
1,1-Dimethylethyl 4,7-dihydro-3-methylthieno[2,3-c]pyridine-6(5H)-carboxylate
CID 123180770
tert-butyl 3-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 123355738
tert-butyl 3-(aminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 123838934
tert-butyl 3-cyano-2-iodo-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 138564806
ethyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141098696
ethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141131373
6-(2-hydroxyacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 141131385

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 142686750) is 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COCCOC(=O)N1CCc2c(C#N)csc2C1.
What is the InChIKey of 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is JKGBCDNKDYGJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-16-4-5-17-12(15)14-3-2-10-9(6-13)8-18-11(10)7-14/h8H,2-5,7H2,1H3.
What are the key properties of 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 142686750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).