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

C17H25NO3S — CID 130398882

IUPAC2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCN(Cc2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C17H25NO3S/c1-17(2)6-4-13-12(8-17)15(16(19)20)14(22-13)10-18-7-5-11(9-18)21-3/h11H,4-10H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyBHJKLYJSIUMKFB-LLVKDONJSA-N
MW323.46 g/mol
LogP3.18
Rot. Bonds4

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

2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398882) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398882
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCN(Cc2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C17H25NO3S/c1-17(2)6-4-13-12(8-17)15(16(19)20)14(22-13)10-18-7-5-11(9-18)21-3/h11H,4-10H2,1-3H3,(H,19,20)/t11-/m1/s1
InChIKeyBHJKLYJSIUMKFB-LLVKDONJSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398882) is 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CO[C@@H]1CCN(Cc2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.
What is the InChIKey of 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is BHJKLYJSIUMKFB-LLVKDONJSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-17(2)6-4-13-12(8-17)15(16(19)20)14(22-13)10-18-7-5-11(9-18)21-3/h11H,4-10H2,1-3H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 323.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).