3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid

C21H20N2O3S — CID 169429160

IUPAC3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cccc(C2CC(=O)NC(SCc3cccc(C(=O)O)c3)C2C#N)c1
InChIInChI=1S/C21H20N2O3S/c1-13-4-2-6-15(8-13)17-10-19(24)23-20(18(17)11-22)27-12-14-5-3-7-16(9-14)21(25)26/h2-9,17-18,20H,10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyJWIQROUWJZCSOM-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.70
Rot. Bonds5

About 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid

3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 169429160) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID169429160
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cccc(C2CC(=O)NC(SCc3cccc(C(=O)O)c3)C2C#N)c1
InChIInChI=1S/C21H20N2O3S/c1-13-4-2-6-15(8-13)17-10-19(24)23-20(18(17)11-22)27-12-14-5-3-7-16(9-14)21(25)26/h2-9,17-18,20H,10,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyJWIQROUWJZCSOM-UHFFFAOYSA-N
XLogP3.70
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid (CID 169429160) is 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid is Cc1cccc(C2CC(=O)NC(SCc3cccc(C(=O)O)c3)C2C#N)c1.
What is the InChIKey of 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is JWIQROUWJZCSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-4-2-6-15(8-13)17-10-19(24)23-20(18(17)11-22)27-12-14-5-3-7-16(9-14)21(25)26/h2-9,17-18,20H,10,12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 380.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-(3-methylphenyl)-6-oxopiperidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).