2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol

C26H35NO5S — CID 27103

IUPAC2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol
SMILESO=C([O-])C(=O)O.SCC(CC1CCC(CC[NH+]2CCCCC2)O1)c1cccc2ccccc12
InChIInChI=1S/C24H33NOS.C2H2O4/c27-18-20(24-10-6-8-19-7-2-3-9-23(19)24)17-22-12-11-21(26-22)13-16-25-14-4-1-5-15-25;3-1(4)2(5)6/h2-3,6-10,20-22,27H,1,4-5,11-18H2;(H,3,4)(H,5,6)
InChIKeyAUVFBVJLDSKFHU-UHFFFAOYSA-N
MW473.64 g/mol
LogP2.07
Rot. Bonds7

About 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol

2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol (PubChem CID 27103) has the molecular formula C26H35NO5S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol
PubChem CID27103
Molecular FormulaC26H35NO5S
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Name2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol
SMILESO=C([O-])C(=O)O.SCC(CC1CCC(CC[NH+]2CCCCC2)O1)c1cccc2ccccc12
InChIInChI=1S/C24H33NOS.C2H2O4/c27-18-20(24-10-6-8-19-7-2-3-9-23(19)24)17-22-12-11-21(26-22)13-16-25-14-4-1-5-15-25;3-1(4)2(5)6/h2-3,6-10,20-22,27H,1,4-5,11-18H2;(H,3,4)(H,5,6)
InChIKeyAUVFBVJLDSKFHU-UHFFFAOYSA-N
XLogP2.07
TPSA91.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-piperidinoethyl ester, oxalate (1:1)
CID 18562
2-Furanpropylamine, tetrahydro-beta-(1-naphthyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25165
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthyl)-, bioxalate
CID 25167
2-Furanpropylamine, tetrahydro-N-(2-morpholinoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25169
2-Furanpropylamine, tetrahydro-N-(2-diethylaminoethyl)-beta-(1-naphthylmethyl)-, bioxalate
CID 25343
2-Furanpropylamine, tetrahydro-beta-(1-naphthylmethyl)-N-(2-pyrrolidinoethyl)-, bioxalate
CID 25345
2-Furanpropylamine, tetrahydro-beta-(1-naphthylmethyl)-N-(2-piperidinoethyl)-, bioxalate
CID 25347
2-Furanpropanethiol, tetrahydro-S-(2-diethylaminoethyl)-beta-(1-naphthylmethyl)-, oxalate
CID 27101
2-Furanpropanethiol, tetrahydro-S-(2-morpholinoethyl)-beta-(1-naphthylmethyl)-, oxalate
CID 27105
2-Furanpropanethiol, tetrahydro-S-(2-dimethylaminoethyl)-beta-(1-naphthylmethyl)-, oxalate
CID 27140
2-Furanpropanethiol, tetrahydro-S-(2-dimethylaminoethyl)-beta-(1-naphthyl)-, oxalate
CID 27142
2-Furanpropanethiol, tetrahydro-beta-(1-naphthylmethyl)-S-(2-piperidinoethyl)-, oxalate
CID 27168

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol?
The IUPAC name of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol (CID 27103) is 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol?
The canonical SMILES for 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol is O=C([O-])C(=O)O.SCC(CC1CCC(CC[NH+]2CCCCC2)O1)c1cccc2ccccc12.
What is the InChIKey of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol?
The InChIKey is AUVFBVJLDSKFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NOS.C2H2O4/c27-18-20(24-10-6-8-19-7-2-3-9-23(19)24)17-22-12-11-21(26-22)13-16-25-14-4-1-5-15-25;3-1(4)2(5)6/h2-3,6-10,20-22,27H,1,4-5,11-18H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol?
2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol has a molecular weight of 473.64 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;2-naphthalen-1-yl-3-[5-(2-piperidin-1-ium-1-ylethyl)oxolan-2-yl]propane-1-thiol is sourced from PubChem (CID 27103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).