methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C29H25ClN6O6S2 — CID 20669690

About methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20669690) has the molecular formula C29H25ClN6O6S2 and a molecular weight of 653.14 g/mol. Its IUPAC name is methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20669690
• Molecular Formula: C29H25ClN6O6S2
• Molecular Weight: 653.14 g/mol
• Exact Mass: 652.10
• IUPAC Name: methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1c(C(=O)OC)c2nc(-c3cccc(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)[nH]n2c1Cl
• InChI: InChI=1S/C29H25ClN6O6S2/c1-16-9-10-17(2)22(13-16)41-44(39)35-21-12-11-18(3)23(15-21)42-43(38)34-20-8-6-7-19(14-20)27-32-28-24(29(37)40-5)25(31-4)26(30)36(28)33-27/h6-15,34-35H,1-3,5H3,(H,32,33)
• InChIKey: BMCGCTNMAYEBFC-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 140.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.14
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20669690) is methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC)c2nc(-c3cccc(NS(=O)Oc4cc(NS(=O)Oc5cc(C)ccc5C)ccc4C)c3)[nH]n2c1Cl.

What is the InChIKey of methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is BMCGCTNMAYEBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O6S2/c1-16-9-10-17(2)22(13-16)41-44(39)35-21-12-11-18(3)23(15-21)42-43(38)34-20-8-6-7-19(14-20)27-32-28-24(29(37)40-5)25(31-4)26(30)36(28)33-27/h6-15,34-35H,1-3,5H3,(H,32,33).

What are the key properties of methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 653.14 g/mol, XLogP of 6.38, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-2-[3-[[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20669690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).