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

C18H25NO3S — CID 119355111

IUPAC1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCC(C(=O)O)C3)cc2C1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)13-4-5-14-12(8-13)9-15(23-14)16(20)19-7-6-11(10-19)17(21)22/h9,11,13H,4-8,10H2,1-3H3,(H,21,22)
InChIKeyBHWZNXADIFZHON-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.45
Rot. Bonds2

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

1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119355111) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119355111
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCC(C(=O)O)C3)cc2C1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)13-4-5-14-12(8-13)9-15(23-14)16(20)19-7-6-11(10-19)17(21)22/h9,11,13H,4-8,10H2,1-3H3,(H,21,22)
InChIKeyBHWZNXADIFZHON-UHFFFAOYSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 119355111) is 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is CC(C)(C)C1CCc2sc(C(=O)N3CCC(C(=O)O)C3)cc2C1.
What is the InChIKey of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BHWZNXADIFZHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2,3)13-4-5-14-12(8-13)9-15(23-14)16(20)19-7-6-11(10-19)17(21)22/h9,11,13H,4-8,10H2,1-3H3,(H,21,22).
What are the key properties of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 335.47 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).