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

C20H14I3NO5S — CID 87250545

IUPAC2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2scc(NC(=O)c3cc(I)c(OC)c(I)c3I)c2C(=O)O)cc1
InChIInChI=1S/C20H14I3NO5S/c1-28-10-5-3-9(4-6-10)18-14(20(26)27)13(8-30-18)24-19(25)11-7-12(21)17(29-2)16(23)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyMRFDHEBXHXNRMN-UHFFFAOYSA-N
MW761.11 g/mol
LogP6.20
Rot. Bonds6

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

2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87250545) has the molecular formula C20H14I3NO5S and a molecular weight of 761.11 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87250545
Molecular FormulaC20H14I3NO5S
Molecular Weight761.11 g/mol
Exact Mass760.77
IUPAC Name2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1ccc(-c2scc(NC(=O)c3cc(I)c(OC)c(I)c3I)c2C(=O)O)cc1
InChIInChI=1S/C20H14I3NO5S/c1-28-10-5-3-9(4-6-10)18-14(20(26)27)13(8-30-18)24-19(25)11-7-12(21)17(29-2)16(23)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27)
InChIKeyMRFDHEBXHXNRMN-UHFFFAOYSA-N
XLogP6.20
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250443
2-(4-methoxyphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250530
2-(4-methoxyphenyl)-4-[(2,4,6-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250423
2-(4-iodophenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250525
2-(4-chlorophenyl)-4-[(2,4,5-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250619
2-(4-chlorophenyl)-4-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250438
2-(4-methylphenyl)-4-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250578
2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250570
2-(4-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250509
2-(3,4-dichlorophenyl)-4-[[2-(4-methoxyphenyl)acetyl]amino]thiophene-3-carboxylic acid
CID 58191116
2-(3-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250499
2-(4-methylphenyl)-4-[(2-methyl-5-phenylfuran-3-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191222

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87250545) is 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1ccc(-c2scc(NC(=O)c3cc(I)c(OC)c(I)c3I)c2C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MRFDHEBXHXNRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14I3NO5S/c1-28-10-5-3-9(4-6-10)18-14(20(26)27)13(8-30-18)24-19(25)11-7-12(21)17(29-2)16(23)15(11)22/h3-8H,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 761.11 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87250545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).