ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C20H25NO4S — CID 145016859

IUPACethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC.CC(C)(Sc1ccncc1-c1ccc(C2(O)COC2)cc1)C(=O)O
InChIInChI=1S/C18H19NO4S.C2H6/c1-17(2,16(20)21)24-15-7-8-19-9-14(15)12-3-5-13(6-4-12)18(22)10-23-11-18;1-2/h3-9,22H,10-11H2,1-2H3,(H,20,21);1-2H3
InChIKeyLEPAHXCNQUSKLW-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.95
Rot. Bonds5

About ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 145016859) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Nameethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID145016859
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nameethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC.CC(C)(Sc1ccncc1-c1ccc(C2(O)COC2)cc1)C(=O)O
InChIInChI=1S/C18H19NO4S.C2H6/c1-17(2,16(20)21)24-15-7-8-19-9-14(15)12-3-5-13(6-4-12)18(22)10-23-11-18;1-2/h3-9,22H,10-11H2,1-2H3,(H,20,21);1-2H3
InChIKeyLEPAHXCNQUSKLW-UHFFFAOYSA-N
XLogP3.95
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 145016859) is ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC.CC(C)(Sc1ccncc1-c1ccc(C2(O)COC2)cc1)C(=O)O.
What is the InChIKey of ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is LEPAHXCNQUSKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S.C2H6/c1-17(2,16(20)21)24-15-7-8-19-9-14(15)12-3-5-13(6-4-12)18(22)10-23-11-18;1-2/h3-9,22H,10-11H2,1-2H3,(H,20,21);1-2H3.
What are the key properties of ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[3-[4-(3-hydroxyoxetan-3-yl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 145016859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).