5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid

C20H19NO3S — CID 155343438

IUPAC5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C20H19NO3S/c1-20(2,3)14-6-4-12(5-7-14)18(22)21-15-8-9-16-13(10-15)11-17(25-16)19(23)24/h4-11H,1-3H3,(H,21,22)(H,23,24)
InChIKeyWRNAFRGYAINTTB-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.15
Rot. Bonds3

About 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid

5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid (PubChem CID 155343438) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid
PubChem CID155343438
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)cc1
InChIInChI=1S/C20H19NO3S/c1-20(2,3)14-6-4-12(5-7-14)18(22)21-15-8-9-16-13(10-15)11-17(25-16)19(23)24/h4-11H,1-3H3,(H,21,22)(H,23,24)
InChIKeyWRNAFRGYAINTTB-UHFFFAOYSA-N
XLogP5.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid (CID 155343438) is 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)cc1.
What is the InChIKey of 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid?
The InChIKey is WRNAFRGYAINTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-20(2,3)14-6-4-12(5-7-14)18(22)21-15-8-9-16-13(10-15)11-17(25-16)19(23)24/h4-11H,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid?
5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylbenzoyl)amino]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155343438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).