methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate

C17H22ClNO2S — CID 67485343

IUPACmethyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate
SMILESCCCSc1ncc(/C(=C\C2CCCC2)C(=O)OC)cc1Cl
InChIInChI=1S/C17H22ClNO2S/c1-3-8-22-16-15(18)10-13(11-19-16)14(17(20)21-2)9-12-6-4-5-7-12/h9-12H,3-8H2,1-2H3/b14-9+
InChIKeyBPAPSTVPJDMINF-NTEUORMPSA-N
MW339.89 g/mol
LogP4.98
Rot. Bonds6

About methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate

methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate (PubChem CID 67485343) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate
PubChem CID67485343
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC Namemethyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate
SMILESCCCSc1ncc(/C(=C\C2CCCC2)C(=O)OC)cc1Cl
InChIInChI=1S/C17H22ClNO2S/c1-3-8-22-16-15(18)10-13(11-19-16)14(17(20)21-2)9-12-6-4-5-7-12/h9-12H,3-8H2,1-2H3/b14-9+
InChIKeyBPAPSTVPJDMINF-NTEUORMPSA-N
XLogP4.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate?
The IUPAC name of methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate (CID 67485343) is methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate?
The canonical SMILES for methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate is CCCSc1ncc(/C(=C\C2CCCC2)C(=O)OC)cc1Cl.
What is the InChIKey of methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate?
The InChIKey is BPAPSTVPJDMINF-NTEUORMPSA-N. The full InChI is InChI=1S/C17H22ClNO2S/c1-3-8-22-16-15(18)10-13(11-19-16)14(17(20)21-2)9-12-6-4-5-7-12/h9-12H,3-8H2,1-2H3/b14-9+.
What are the key properties of methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate?
methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate has a molecular weight of 339.89 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(5-chloro-6-propylsulfanyl-3-pyridinyl)-3-cyclopentylprop-2-enoate is sourced from PubChem (CID 67485343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).