5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide

C24H22N4O5S — CID 91808717

About 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide

5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide (PubChem CID 91808717) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide
• PubChem CID: 91808717
• Molecular Formula: C24H22N4O5S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.13
• IUPAC Name: 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide
• SMILES: C=S(C)(=O)NC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4occc4C)c3)ccn2)c1
• InChI: InChI=1S/C24H22N4O5S/c1-15-8-10-32-22(15)24(30)27-17-5-4-6-18(12-17)33-19-7-9-25-21(13-19)20-11-16(14-26-20)23(29)28-34(2,3)31/h4-14,26H,2H2,1,3H3,(H,27,30)(H,28,29,31)
• InChIKey: JDLXJQCJNWLCON-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide (CID 91808717) is 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide is C=S(C)(=O)NC(=O)c1c[nH]c(-c2cc(Oc3cccc(NC(=O)c4occc4C)c3)ccn2)c1.

What is the InChIKey of 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide?

The InChIKey is JDLXJQCJNWLCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-15-8-10-32-22(15)24(30)27-17-5-4-6-18(12-17)33-19-7-9-25-21(13-19)20-11-16(14-26-20)23(29)28-34(2,3)31/h4-14,26H,2H2,1,3H3,(H,27,30)(H,28,29,31).

What are the key properties of 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide?

5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[(3-methylfuran-2-carbonyl)amino]phenoxy]-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91808717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).