5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C18H27NO2S2 — CID 130239521

IUPAC5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(CN3CCC[C@@H](CS)C3)c(C(=O)O)c2C1
InChIInChI=1S/C18H27NO2S2/c1-18(2)6-5-14-13(8-18)16(17(20)21)15(23-14)10-19-7-3-4-12(9-19)11-22/h12,22H,3-11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyQJYCMUWGEOISEO-GFCCVEGCSA-N
MW353.55 g/mol
LogP4.10
Rot. Bonds4

About 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239521) has the molecular formula C18H27NO2S2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239521
Molecular FormulaC18H27NO2S2
Molecular Weight353.55 g/mol
Exact Mass353.15
IUPAC Name5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(CN3CCC[C@@H](CS)C3)c(C(=O)O)c2C1
InChIInChI=1S/C18H27NO2S2/c1-18(2)6-5-14-13(8-18)16(17(20)21)15(23-14)10-19-7-3-4-12(9-19)11-22/h12,22H,3-11H2,1-2H3,(H,20,21)/t12-/m1/s1
InChIKeyQJYCMUWGEOISEO-GFCCVEGCSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239521) is 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(CN3CCC[C@@H](CS)C3)c(C(=O)O)c2C1.
What is the InChIKey of 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is QJYCMUWGEOISEO-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H27NO2S2/c1-18(2)6-5-14-13(8-18)16(17(20)21)15(23-14)10-19-7-3-4-12(9-19)11-22/h12,22H,3-11H2,1-2H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 353.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[(3R)-3-(sulfanylmethyl)piperidin-1-yl]methyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).