4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid

C17H19NO3S — CID 917214

IUPAC4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C(C)C)c2C(=O)O)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-9(2)15(19)18-16-14(17(20)21)13(8-22-16)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3,(H,18,19)(H,20,21)
InChIKeyYSUWBWRGDZCJJD-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.32
Rot. Bonds4

About 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid

4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid (PubChem CID 917214) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
PubChem CID917214
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)C(C)C)c2C(=O)O)c(C)c1
InChIInChI=1S/C17H19NO3S/c1-9(2)15(19)18-16-14(17(20)21)13(8-22-16)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3,(H,18,19)(H,20,21)
InChIKeyYSUWBWRGDZCJJD-UHFFFAOYSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 3627689
propan-2-yl 4-(2,4-dimethylphenyl)-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 997609
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972
5-[[4-(2,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17378873
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid (CID 917214) is 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)C(C)C)c2C(=O)O)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid?
The InChIKey is YSUWBWRGDZCJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-9(2)15(19)18-16-14(17(20)21)13(8-22-16)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid?
4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-(2-methylpropanoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 917214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).