3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid

C18H16N2O3S2 — CID 169429158

IUPAC3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1c1cccs1
InChIInChI=1S/C18H16N2O3S2/c19-9-14-13(15-5-2-6-24-15)8-16(21)20-17(14)25-10-11-3-1-4-12(7-11)18(22)23/h1-7,13-14,17H,8,10H2,(H,20,21)(H,22,23)
InChIKeyXERMUZQJVINTOA-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.45
Rot. Bonds5

About 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid

3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 169429158) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID169429158
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid
SMILESN#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1c1cccs1
InChIInChI=1S/C18H16N2O3S2/c19-9-14-13(15-5-2-6-24-15)8-16(21)20-17(14)25-10-11-3-1-4-12(7-11)18(22)23/h1-7,13-14,17H,8,10H2,(H,20,21)(H,22,23)
InChIKeyXERMUZQJVINTOA-UHFFFAOYSA-N
XLogP3.45
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid (CID 169429158) is 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid is N#CC1C(SCc2cccc(C(=O)O)c2)NC(=O)CC1c1cccs1.
What is the InChIKey of 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is XERMUZQJVINTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c19-9-14-13(15-5-2-6-24-15)8-16(21)20-17(14)25-10-11-3-1-4-12(7-11)18(22)23/h1-7,13-14,17H,8,10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 372.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6-oxo-4-thiophen-2-ylpiperidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 169429158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).