2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid

C22H21NO3S — CID 28860572

IUPAC2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C22H21NO3S/c1-22(2,3)16-11-9-15(10-12-16)19(24)23-20-17(21(25)26)13-18(27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyQYVAABAXAKNCML-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.66
Rot. Bonds4

About 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid

2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid (PubChem CID 28860572) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid
PubChem CID28860572
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C22H21NO3S/c1-22(2,3)16-11-9-15(10-12-16)19(24)23-20-17(21(25)26)13-18(27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)(H,25,26)
InChIKeyQYVAABAXAKNCML-UHFFFAOYSA-N
XLogP5.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_G(2)', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-3-carboxylic acid
CID 68769318
2-[(3,4-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857829
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
2-[(2,6-dichlorophenyl)carbamoylamino]-5-phenylthiophene-3-carboxylic acid
CID 57423489
2-[(3-methoxybenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 4826880
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-phenylthiophene-3-carboxylate
CID 28692926
2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 760013
2-[(4-ethylbenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 63615644
2-[(2-methylsulfonylbenzoyl)amino]-5-phenylthiophene-3-carboxamide
CID 16857911
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-phenylthiophene-3-carboxylic acid
CID 28860630
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid (CID 28860572) is 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid?
The InChIKey is QYVAABAXAKNCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-22(2,3)16-11-9-15(10-12-16)19(24)23-20-17(21(25)26)13-18(27-20)14-7-5-4-6-8-14/h4-13H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid?
2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-5-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 28860572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).