2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid

C19H11I4NO4S — CID 87250443

IUPAC2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(I)cc(I)c(C(=O)Nc2csc(-c3ccc(I)cc3)c2C(=O)O)c1I
InChIInChI=1S/C19H11I4NO4S/c1-28-16-11(22)6-10(21)13(15(16)23)18(25)24-12-7-29-17(14(12)19(26)27)8-2-4-9(20)5-3-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyIDIYZRXRQIVKFW-UHFFFAOYSA-N
MW856.98 g/mol
LogP6.79
Rot. Bonds5

About 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid

2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87250443) has the molecular formula C19H11I4NO4S and a molecular weight of 856.98 g/mol. Its IUPAC name is 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87250443
Molecular FormulaC19H11I4NO4S
Molecular Weight856.98 g/mol
Exact Mass856.66
IUPAC Name2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1c(I)cc(I)c(C(=O)Nc2csc(-c3ccc(I)cc3)c2C(=O)O)c1I
InChIInChI=1S/C19H11I4NO4S/c1-28-16-11(22)6-10(21)13(15(16)23)18(25)24-12-7-29-17(14(12)19(26)27)8-2-4-9(20)5-3-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyIDIYZRXRQIVKFW-UHFFFAOYSA-N
XLogP6.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250545
2-(4-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250509
2-(4-iodophenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250525
2-(4-methoxyphenyl)-4-[(2,4,6-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250423
2-(4-methylphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250570
2-(4-methoxyphenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250530
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-(3-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250499
2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250556
2-(4-chlorophenyl)-4-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 58191544

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87250443) is 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1c(I)cc(I)c(C(=O)Nc2csc(-c3ccc(I)cc3)c2C(=O)O)c1I.
What is the InChIKey of 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is IDIYZRXRQIVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11I4NO4S/c1-28-16-11(22)6-10(21)13(15(16)23)18(25)24-12-7-29-17(14(12)19(26)27)8-2-4-9(20)5-3-8/h2-7H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 856.98 g/mol, XLogP of 6.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87250443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).