2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

C20H17NO3S — CID 1037842

IUPAC2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)cc1
InChIInChI=1S/C20H17NO3S/c1-12-6-8-14(9-7-12)16-11-25-19(17(16)20(23)24)21-18(22)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyIFUQFGLMSDXWSZ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.98
Rot. Bonds4

About 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid

2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 1037842) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID1037842
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)cc1
InChIInChI=1S/C20H17NO3S/c1-12-6-8-14(9-7-12)16-11-25-19(17(16)20(23)24)21-18(22)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H,21,22)(H,23,24)
InChIKeyIFUQFGLMSDXWSZ-UHFFFAOYSA-N
XLogP4.98
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.98
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

2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
4-(4-methylphenyl)-2-(pyrazolo[1,5-a]pyridine-2-carbonylamino)thiophene-3-carboxylic acid
CID 90932544
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
ethane;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid
CID 143950072

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid (CID 1037842) is 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)cc1.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is IFUQFGLMSDXWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-12-6-8-14(9-7-12)16-11-25-19(17(16)20(23)24)21-18(22)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid?
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 351.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 1037842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).