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

C19H11Cl3INO4S — CID 87309931

IUPAC4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(Cl)cc(C(=O)Nc2scc(-c3cccc(I)c3)c2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C19H11Cl3INO4S/c1-28-16-12(20)6-10(14(21)15(16)22)17(25)24-18-13(19(26)27)11(7-29-18)8-3-2-4-9(23)5-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyUKJJFOJDBLYLDF-UHFFFAOYSA-N
MW582.63 g/mol
LogP6.94
Rot. Bonds5

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

4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87309931) has the molecular formula C19H11Cl3INO4S and a molecular weight of 582.63 g/mol. Its IUPAC name is 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87309931
Molecular FormulaC19H11Cl3INO4S
Molecular Weight582.63 g/mol
Exact Mass580.85
IUPAC Name4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(Cl)cc(C(=O)Nc2scc(-c3cccc(I)c3)c2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C19H11Cl3INO4S/c1-28-16-12(20)6-10(14(21)15(16)22)17(25)24-18-13(19(26)27)11(7-29-18)8-3-2-4-9(23)5-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyUKJJFOJDBLYLDF-UHFFFAOYSA-N
XLogP6.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 56.94
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87315341
4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87307867
2-benzamido-4-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 139391684
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
4-(3-chlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225583
2-(4-chlorophenyl)-4-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250438
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669
2-(3-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250499
2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275
2-(4-methoxyphenyl)-4-[(2,4,6-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250423

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87309931) is 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1c(Cl)cc(C(=O)Nc2scc(-c3cccc(I)c3)c2C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is UKJJFOJDBLYLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3INO4S/c1-28-16-12(20)6-10(14(21)15(16)22)17(25)24-18-13(19(26)27)11(7-29-18)8-3-2-4-9(23)5-8/h2-7H,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87309931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).