3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid

C26H20IN3O4S — CID 87422339

IUPAC3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid
SMILESCSc1cccc(Nc2nc3cc4c(C)c(C(=O)O)c(=O)oc4cc3n2Cc2cccc(I)c2)c1
InChIInChI=1S/C26H20IN3O4S/c1-14-19-11-20-21(12-22(19)34-25(33)23(14)24(31)32)30(13-15-5-3-6-16(27)9-15)26(29-20)28-17-7-4-8-18(10-17)35-2/h3-12H,13H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyCLGFXVHRXBJTAU-UHFFFAOYSA-N
MW597.43 g/mol
LogP6.27
Rot. Bonds6

About 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid

3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid (PubChem CID 87422339) has the molecular formula C26H20IN3O4S and a molecular weight of 597.43 g/mol. Its IUPAC name is 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid.

Molecular Properties

Compound Name3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid
PubChem CID87422339
Molecular FormulaC26H20IN3O4S
Molecular Weight597.43 g/mol
Exact Mass597.02
IUPAC Name3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid
SMILESCSc1cccc(Nc2nc3cc4c(C)c(C(=O)O)c(=O)oc4cc3n2Cc2cccc(I)c2)c1
InChIInChI=1S/C26H20IN3O4S/c1-14-19-11-20-21(12-22(19)34-25(33)23(14)24(31)32)30(13-15-5-3-6-16(27)9-15)26(29-20)28-17-7-4-8-18(10-17)35-2/h3-12H,13H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyCLGFXVHRXBJTAU-UHFFFAOYSA-N
XLogP6.27
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.43
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid?
The IUPAC name of 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid (CID 87422339) is 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid.
What is the SMILES notation for 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid?
The canonical SMILES for 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid is CSc1cccc(Nc2nc3cc4c(C)c(C(=O)O)c(=O)oc4cc3n2Cc2cccc(I)c2)c1.
What is the InChIKey of 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid?
The InChIKey is CLGFXVHRXBJTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20IN3O4S/c1-14-19-11-20-21(12-22(19)34-25(33)23(14)24(31)32)30(13-15-5-3-6-16(27)9-15)26(29-20)28-17-7-4-8-18(10-17)35-2/h3-12H,13H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid?
3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid has a molecular weight of 597.43 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-iodophenyl)methyl]-8-methyl-2-(3-methylsulfanylanilino)-6-oxopyrano[3,2-f]benzimidazole-7-carboxylic acid is sourced from PubChem (CID 87422339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).