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

C20H14F3NO3S — CID 25226135

IUPAC2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(C(F)(F)F)cc3)c2C(=O)O)c1
InChIInChI=1S/C20H14F3NO3S/c1-11-3-2-4-13(9-11)17(25)24-18-16(19(26)27)15(10-28-18)12-5-7-14(8-6-12)20(21,22)23/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyLWUNRVPXCBAAPY-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.69
Rot. Bonds4

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

2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (PubChem CID 25226135) has the molecular formula C20H14F3NO3S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID25226135
Molecular FormulaC20H14F3NO3S
Molecular Weight405.40 g/mol
Exact Mass405.06
IUPAC Name2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESCc1cccc(C(=O)Nc2scc(-c3ccc(C(F)(F)F)cc3)c2C(=O)O)c1
InChIInChI=1S/C20H14F3NO3S/c1-11-3-2-4-13(9-11)17(25)24-18-16(19(26)27)15(10-28-18)12-5-7-14(8-6-12)20(21,22)23/h2-10H,1H3,(H,24,25)(H,26,27)
InChIKeyLWUNRVPXCBAAPY-UHFFFAOYSA-N
XLogP5.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.69
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-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
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-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25227242
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
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
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 25226135) is 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is Cc1cccc(C(=O)Nc2scc(-c3ccc(C(F)(F)F)cc3)c2C(=O)O)c1.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is LWUNRVPXCBAAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO3S/c1-11-3-2-4-13(9-11)17(25)24-18-16(19(26)27)15(10-28-18)12-5-7-14(8-6-12)20(21,22)23/h2-10H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 405.40 g/mol, XLogP of 5.69, 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-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 25226135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).