[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate

C20H17ClN2O3S — CID 19059664

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate
SMILESN#Cc1cc2c(nc1SCCC(=O)OCC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H17ClN2O3S/c21-16-6-4-13(5-7-16)18(24)12-26-19(25)8-9-27-20-15(11-22)10-14-2-1-3-17(14)23-20/h4-7,10H,1-3,8-9,12H2
InChIKeyLQIOARIJICJVBR-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.00
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate

[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate (PubChem CID 19059664) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate
PubChem CID19059664
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate
SMILESN#Cc1cc2c(nc1SCCC(=O)OCC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C20H17ClN2O3S/c21-16-6-4-13(5-7-16)18(24)12-26-19(25)8-9-27-20-15(11-22)10-14-2-1-3-17(14)23-20/h4-7,10H,1-3,8-9,12H2
InChIKeyLQIOARIJICJVBR-UHFFFAOYSA-N
XLogP4.00
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate (CID 19059664) is [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate is N#Cc1cc2c(nc1SCCC(=O)OCC(=O)c1ccc(Cl)cc1)CCC2.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate?
The InChIKey is LQIOARIJICJVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-16-6-4-13(5-7-16)18(24)12-26-19(25)8-9-27-20-15(11-22)10-14-2-1-3-17(14)23-20/h4-7,10H,1-3,8-9,12H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate has a molecular weight of 400.89 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 19059664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).