methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate

C14H14N2O3S — CID 2986050

IUPACmethyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1SCC(=O)CC#N)CCC2
InChIInChI=1S/C14H14N2O3S/c1-19-14(18)11-7-9-3-2-4-12(9)16-13(11)20-8-10(17)5-6-15/h7H,2-5,8H2,1H3
InChIKeyCULYGIPGKWPQKN-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate

methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate (PubChem CID 2986050) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate
PubChem CID2986050
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate
SMILESCOC(=O)c1cc2c(nc1SCC(=O)CC#N)CCC2
InChIInChI=1S/C14H14N2O3S/c1-19-14(18)11-7-9-3-2-4-12(9)16-13(11)20-8-10(17)5-6-15/h7H,2-5,8H2,1H3
InChIKeyCULYGIPGKWPQKN-UHFFFAOYSA-N
XLogP1.93
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate (CID 2986050) is methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate is COC(=O)c1cc2c(nc1SCC(=O)CC#N)CCC2.
What is the InChIKey of methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate?
The InChIKey is CULYGIPGKWPQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-14(18)11-7-9-3-2-4-12(9)16-13(11)20-8-10(17)5-6-15/h7H,2-5,8H2,1H3.
What are the key properties of methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate?
methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-2-oxopropyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 2986050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).