4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid

C20H14Cl3NO4S — CID 87315341

IUPAC4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(Cl)c(Cl)cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)c1Cl
InChIInChI=1S/C20H14Cl3NO4S/c1-9-3-5-10(6-4-9)12-8-29-19(14(12)20(26)27)24-18(25)11-7-13(21)16(23)17(28-2)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyWQHAKMMMNMFEJC-UHFFFAOYSA-N
MW470.76 g/mol
LogP6.64
Rot. Bonds5

About 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid

4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87315341) has the molecular formula C20H14Cl3NO4S and a molecular weight of 470.76 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87315341
Molecular FormulaC20H14Cl3NO4S
Molecular Weight470.76 g/mol
Exact Mass468.97
IUPAC Name4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(Cl)c(Cl)cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)c1Cl
InChIInChI=1S/C20H14Cl3NO4S/c1-9-3-5-10(6-4-9)12-8-29-19(14(12)20(26)27)24-18(25)11-7-13(21)16(23)17(28-2)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyWQHAKMMMNMFEJC-UHFFFAOYSA-N
XLogP6.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.76
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87309931
2-(4-chlorophenyl)-4-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250438
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1222700
4-(4-bromophenyl)-2-[(2-hydroxy-5-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458111
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87307867
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 23848206
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 91116195

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87315341) is 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1c(Cl)c(Cl)cc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)O)c1Cl.
What is the InChIKey of 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is WQHAKMMMNMFEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3NO4S/c1-9-3-5-10(6-4-9)12-8-29-19(14(12)20(26)27)24-18(25)11-7-13(21)16(23)17(28-2)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 470.76 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87315341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).