2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C16H25NO2S — CID 130399013

IUPAC2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)CCCc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C16H25NO2S/c1-16(2)8-7-12-11(10-16)14(15(18)19)13(20-12)6-5-9-17(3)4/h5-10H2,1-4H3,(H,18,19)
InChIKeyOSLFFLPULKXFGI-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.46
Rot. Bonds5

About 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399013) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399013
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCN(C)CCCc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C16H25NO2S/c1-16(2)8-7-12-11(10-16)14(15(18)19)13(20-12)6-5-9-17(3)4/h5-10H2,1-4H3,(H,18,19)
InChIKeyOSLFFLPULKXFGI-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399013) is 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CN(C)CCCc1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is OSLFFLPULKXFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-16(2)8-7-12-11(10-16)14(15(18)19)13(20-12)6-5-9-17(3)4/h5-10H2,1-4H3,(H,18,19).
What are the key properties of 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 295.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).