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

C20H14I3NO4S — CID 87307867

IUPAC4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(I)c(I)cc(C(=O)Nc2scc(-c3cccc(C)c3)c2C(=O)O)c1I
InChIInChI=1S/C20H14I3NO4S/c1-9-4-3-5-10(6-9)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)
InChIKeyWMBJOPSXVPGCNM-UHFFFAOYSA-N
MW745.11 g/mol
LogP6.50
Rot. Bonds5

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

4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87307867) has the molecular formula C20H14I3NO4S and a molecular weight of 745.11 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87307867
Molecular FormulaC20H14I3NO4S
Molecular Weight745.11 g/mol
Exact Mass744.78
IUPAC Name4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(I)c(I)cc(C(=O)Nc2scc(-c3cccc(C)c3)c2C(=O)O)c1I
InChIInChI=1S/C20H14I3NO4S/c1-9-4-3-5-10(6-9)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)
InChIKeyWMBJOPSXVPGCNM-UHFFFAOYSA-N
XLogP6.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.11
LogP ≤ 56.50
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'}

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Related Compounds

4-(3-iodophenyl)-2-[(2,3,5-trichloro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87309931
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87315341
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603
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
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250545
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87307867) is 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1c(I)c(I)cc(C(=O)Nc2scc(-c3cccc(C)c3)c2C(=O)O)c1I.
What is the InChIKey of 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is WMBJOPSXVPGCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14I3NO4S/c1-9-4-3-5-10(6-9)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-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 745.11 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-2-[(2,4,5-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87307867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).