2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C18H19NO3S — CID 118902140

IUPAC2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C2(O)CC2)cc1)C(=O)O
InChIInChI=1S/C18H19NO3S/c1-17(2,16(20)21)23-15-7-10-19-11-14(15)12-3-5-13(6-4-12)18(22)8-9-18/h3-7,10-11,22H,8-9H2,1-2H3,(H,20,21)
InChIKeyAFSXWBKRSFAWAC-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.69
Rot. Bonds5

About 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 118902140) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID118902140
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C2(O)CC2)cc1)C(=O)O
InChIInChI=1S/C18H19NO3S/c1-17(2,16(20)21)23-15-7-10-19-11-14(15)12-3-5-13(6-4-12)18(22)8-9-18/h3-7,10-11,22H,8-9H2,1-2H3,(H,20,21)
InChIKeyAFSXWBKRSFAWAC-UHFFFAOYSA-N
XLogP3.69
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 118902140) is 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C2(O)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is AFSXWBKRSFAWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-17(2,16(20)21)23-15-7-10-19-11-14(15)12-3-5-13(6-4-12)18(22)8-9-18/h3-7,10-11,22H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 329.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(1-hydroxycyclopropyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 118902140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).