5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C17H25NO2S — CID 130398921

IUPAC5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CCC(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1
InChIInChI=1S/C17H25NO2S/c1-17(2)7-4-13-12(10-17)14(16(19)20)15(21-13)11-5-8-18(3)9-6-11/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyCGQVAXGADSJFLX-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.77
Rot. Bonds2

About 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398921) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398921
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN1CCC(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1
InChIInChI=1S/C17H25NO2S/c1-17(2)7-4-13-12(10-17)14(16(19)20)15(21-13)11-5-8-18(3)9-6-11/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyCGQVAXGADSJFLX-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398921) is 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN1CCC(c2sc3c(c2C(=O)O)CC(C)(C)CC3)CC1.
What is the InChIKey of 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is CGQVAXGADSJFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(2)7-4-13-12(10-17)14(16(19)20)15(21-13)11-5-8-18(3)9-6-11/h11H,4-10H2,1-3H3,(H,19,20).
What are the key properties of 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 307.46 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(1-methylpiperidin-4-yl)-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).