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

C19H11F3INO4S — CID 87250556

IUPAC2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cc(F)c(C(=O)Nc2csc(-c3cccc(I)c3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C19H11F3INO4S/c1-28-12-6-10(20)13(16(22)15(12)21)18(25)24-11-7-29-17(14(11)19(26)27)8-3-2-4-9(23)5-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyGKEPABXHGLJTPR-UHFFFAOYSA-N
MW533.27 g/mol
LogP5.40
Rot. Bonds5

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

2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 87250556) has the molecular formula C19H11F3INO4S and a molecular weight of 533.27 g/mol. Its IUPAC name is 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID87250556
Molecular FormulaC19H11F3INO4S
Molecular Weight533.27 g/mol
Exact Mass532.94
IUPAC Name2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCOc1cc(F)c(C(=O)Nc2csc(-c3cccc(I)c3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C19H11F3INO4S/c1-28-12-6-10(20)13(16(22)15(12)21)18(25)24-11-7-29-17(14(11)19(26)27)8-3-2-4-9(23)5-8/h2-7H,1H3,(H,24,25)(H,26,27)
InChIKeyGKEPABXHGLJTPR-UHFFFAOYSA-N
XLogP5.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.27
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250506
2-(3-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250499
2-(4-iodophenyl)-4-[(2,4,6-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250509
2-(4-chlorophenyl)-4-[(2,4,5-trifluoro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250619
2-(4-methylphenyl)-4-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250578
4-(4-bromophenyl)-2-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87308439
2-(4-iodophenyl)-4-[(2,4,6-triiodo-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250443
4-(1-benzofuran-2-carbonylamino)-2-(2,5-difluoro-4-methoxyphenyl)thiophene-3-carboxylic acid
CID 58191255
2-(3-chlorophenyl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 67052318
2-(4-iodophenyl)-4-[(2,3,5-tribromo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250525
2-(4-methoxyphenyl)-4-[(2,3,5-triiodo-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87250545
4-[(4-bromobenzoyl)amino]-2-(3-chlorophenyl)thiophene-3-carboxylic acid
CID 67052311

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 87250556) is 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is COc1cc(F)c(C(=O)Nc2csc(-c3cccc(I)c3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is GKEPABXHGLJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3INO4S/c1-28-12-6-10(20)13(16(22)15(12)21)18(25)24-11-7-29-17(14(11)19(26)27)8-3-2-4-9(23)5-8/h2-7H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 533.27 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodophenyl)-4-[(2,3,6-trifluoro-4-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 87250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).