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

C17H23NO4S — CID 130398936

IUPAC2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCN(C(=O)c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C17H23NO4S/c1-17(2)6-4-12-11(8-17)13(16(20)21)14(23-12)15(19)18-7-5-10(9-18)22-3/h10H,4-9H2,1-3H3,(H,20,21)/t10-/m1/s1
InChIKeyDGFCZTJOMKVSBR-SNVBAGLBSA-N
MW337.44 g/mol
LogP2.82
Rot. Bonds3

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

2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130398936) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130398936
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCO[C@@H]1CCN(C(=O)c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1
InChIInChI=1S/C17H23NO4S/c1-17(2)6-4-12-11(8-17)13(16(20)21)14(23-12)15(19)18-7-5-10(9-18)22-3/h10H,4-9H2,1-3H3,(H,20,21)/t10-/m1/s1
InChIKeyDGFCZTJOMKVSBR-SNVBAGLBSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130398936) is 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CO[C@@H]1CCN(C(=O)c2sc3c(c2C(=O)O)CC(C)(C)CC3)C1.
What is the InChIKey of 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is DGFCZTJOMKVSBR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2)6-4-12-11(8-17)13(16(20)21)14(23-12)15(19)18-7-5-10(9-18)22-3/h10H,4-9H2,1-3H3,(H,20,21)/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methoxypyrrolidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130398936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).