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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Related Compounds

2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 118902140
3-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]oxetan-3-ol
CID 130328157
2-[[3-(5-cyano-2-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 118902150
2-methyl-N-oxo-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanamide
CID 118672954
2-[[3-[4-[[4-(2-carboxypropan-2-ylsulfanyl)-5-(4-cyano-2-methylphenyl)-2-pyridinyl]amino]phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 138563322
2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid
CID 70650330
[4-(4-tert-butylsulfanyl-3-pyridinyl)phenyl]methanol
CID 146384494
2-[[3-(2-chloro-8-cyanoindolizin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
CID 130176368
1-[4-(4-tert-butylsulfanyl-3-pyridinyl)phenyl]cyclopropan-1-ol;3-[4-(4-tert-butylsulfanyl-3-pyridinyl)phenyl]oxetan-3-ol;1-[4-[4-[(1-ethylcyclopropyl)methylsulfanyl]-3-pyridinyl]phenyl]cyclopropan-1-ol;4-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]benzonitrile;4-(4-propyl-3-pyridinyl)naphthalene-1-carbonitrile
CID 159602428
2-methyl-2-(3-phenyl-4-pyridinyl)propanoic acid
CID 115008847
3-(4-propan-2-ylsulfonylphenyl)oxetan-3-ol
CID 116873012
3-bromo-4-chloropyridine;3-bromo-1H-pyridine-4-thione;(4-cyanophenyl)boronic acid;2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[(3-bromo-4-pyridinyl)sulfanyl]-2-methylpropanoate;ethyl 2-[[3-(4-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoate;methane
CID 160860427

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).