4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide

C29H24N4O3S — CID 59685030

About 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 59685030) has the molecular formula C29H24N4O3S and a molecular weight of 508.60 g/mol. Its IUPAC name is 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
• PubChem CID: 59685030
• Molecular Formula: C29H24N4O3S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.16
• IUPAC Name: 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide
• SMILES: [C-]#[N+]c1ccccc1Sc1ccccc1C(=O)NCCc1cccc(Oc2ccnc(C(=O)NC)c2)c1
• InChI: InChI=1S/C29H24N4O3S/c1-30-24-11-4-6-13-27(24)37-26-12-5-3-10-23(26)28(34)33-16-14-20-8-7-9-21(18-20)36-22-15-17-32-25(19-22)29(35)31-2/h3-13,15,17-19H,14,16H2,2H3,(H,31,35)(H,33,34)
• InChIKey: YKKZVPHSYSMICU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 59685030) is 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide is [C-]#[N+]c1ccccc1Sc1ccccc1C(=O)NCCc1cccc(Oc2ccnc(C(=O)NC)c2)c1.

What is the InChIKey of 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?

The InChIKey is YKKZVPHSYSMICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S/c1-30-24-11-4-6-13-27(24)37-26-12-5-3-10-23(26)28(34)33-16-14-20-8-7-9-21(18-20)36-22-15-17-32-25(19-22)29(35)31-2/h3-13,15,17-19H,14,16H2,2H3,(H,31,35)(H,33,34).

What are the key properties of 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide?

4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[[2-(2-isocyanophenyl)sulfanylbenzoyl]amino]ethyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59685030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).