1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

C15H19NO3S — CID 63031443

IUPAC1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CCC(C(=O)O)C3)cc2C1
InChIInChI=1S/C15H19NO3S/c1-9-2-3-12-11(6-9)7-13(20-12)14(17)16-5-4-10(8-16)15(18)19/h7,9-10H,2-6,8H2,1H3,(H,18,19)
InChIKeyTUBPRHANVWFLIT-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.42
Rot. Bonds2

About 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63031443) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63031443
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCc2sc(C(=O)N3CCC(C(=O)O)C3)cc2C1
InChIInChI=1S/C15H19NO3S/c1-9-2-3-12-11(6-9)7-13(20-12)14(17)16-5-4-10(8-16)15(18)19/h7,9-10H,2-6,8H2,1H3,(H,18,19)
InChIKeyTUBPRHANVWFLIT-UHFFFAOYSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 63031443) is 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is CC1CCc2sc(C(=O)N3CCC(C(=O)O)C3)cc2C1.
What is the InChIKey of 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TUBPRHANVWFLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9-2-3-12-11(6-9)7-13(20-12)14(17)16-5-4-10(8-16)15(18)19/h7,9-10H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).