1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C15H17NO3S — CID 63720284

IUPAC1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2Cc3ccccc3S2)CC1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-9-7-16(8-11(9)15(18)19)14(17)13-6-10-4-2-3-5-12(10)20-13/h2-5,9,11,13H,6-8H2,1H3,(H,18,19)
InChIKeyMHXLYGRLXKSMCL-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.88
Rot. Bonds2

About 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720284) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720284
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2Cc3ccccc3S2)CC1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-9-7-16(8-11(9)15(18)19)14(17)13-6-10-4-2-3-5-12(10)20-13/h2-5,9,11,13H,6-8H2,1H3,(H,18,19)
InChIKeyMHXLYGRLXKSMCL-UHFFFAOYSA-N
XLogP1.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63720284) is 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)C2Cc3ccccc3S2)CC1C(=O)O.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MHXLYGRLXKSMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-9-7-16(8-11(9)15(18)19)14(17)13-6-10-4-2-3-5-12(10)20-13/h2-5,9,11,13H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).