2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid

C19H17NO2S — CID 70650330

IUPAC2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1cnccc1-c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C19H17NO2S/c1-19(2,18(21)22)23-17-12-20-10-9-16(17)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,1-2H3,(H,21,22)
InChIKeyXGBLQUGKGAGGKJ-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.86
Rot. Bonds4

About 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid

2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid (PubChem CID 70650330) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid
PubChem CID70650330
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid
SMILESCC(C)(Sc1cnccc1-c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C19H17NO2S/c1-19(2,18(21)22)23-17-12-20-10-9-16(17)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,1-2H3,(H,21,22)
InChIKeyXGBLQUGKGAGGKJ-UHFFFAOYSA-N
XLogP4.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid (CID 70650330) is 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid is CC(C)(Sc1cnccc1-c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is XGBLQUGKGAGGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-19(2,18(21)22)23-17-12-20-10-9-16(17)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,1-2H3,(H,21,22).
What are the key properties of 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid?
2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 323.42 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-naphthalen-2-yl-3-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 70650330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).