methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate

C18H18N2O3S — CID 47026137

IUPACmethyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nc3c(c(C)c2C#N)CCC3)o1
InChIInChI=1S/C18H18N2O3S/c1-10-12-5-4-6-14(12)20-17(13(10)9-19)24-11(2)15-7-8-16(23-15)18(21)22-3/h7-8,11H,4-6H2,1-3H3
InChIKeyGNBIWDUWBNCGIZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.98
Rot. Bonds4

About methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate

methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate (PubChem CID 47026137) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate
PubChem CID47026137
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nc3c(c(C)c2C#N)CCC3)o1
InChIInChI=1S/C18H18N2O3S/c1-10-12-5-4-6-14(12)20-17(13(10)9-19)24-11(2)15-7-8-16(23-15)18(21)22-3/h7-8,11H,4-6H2,1-3H3
InChIKeyGNBIWDUWBNCGIZ-UHFFFAOYSA-N
XLogP3.98
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate (CID 47026137) is methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2nc3c(c(C)c2C#N)CCC3)o1.
What is the InChIKey of methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
The InChIKey is GNBIWDUWBNCGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-10-12-5-4-6-14(12)20-17(13(10)9-19)24-11(2)15-7-8-16(23-15)18(21)22-3/h7-8,11H,4-6H2,1-3H3.
What are the key properties of methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate?
methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 47026137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).