1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C31H47N3O6S2 — CID 143853830

About 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 143853830) has the molecular formula C31H47N3O6S2 and a molecular weight of 621.87 g/mol. Its IUPAC name is 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 143853830
• Molecular Formula: C31H47N3O6S2
• Molecular Weight: 621.87 g/mol
• Exact Mass: 621.29
• IUPAC Name: 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
• SMILES: CCCS(=O)(=O)CCCc1cc(OCOC)cc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCCS(C)(C)C)c1
• InChI: InChI=1S/C31H47N3O6S2/c1-9-13-42(36,37)14-10-11-23-16-24(18-25(17-23)40-22-38-5)27-19-32-30-28(33-27)26(29(35)31(2,3)4)20-34(30)21-39-12-15-41(6,7)8/h16-20H,9-15,21-22H2,1-8H3
• InChIKey: MQNPZXNISNFEAK-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 109.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.87
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 143853830) is 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CCCS(=O)(=O)CCCc1cc(OCOC)cc(-c2cnc3c(n2)c(C(=O)C(C)(C)C)cn3COCCS(C)(C)C)c1.

What is the InChIKey of 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The InChIKey is MQNPZXNISNFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O6S2/c1-9-13-42(36,37)14-10-11-23-16-24(18-25(17-23)40-22-38-5)27-19-32-30-28(33-27)26(29(35)31(2,3)4)20-34(30)21-39-12-15-41(6,7)8/h16-20H,9-15,21-22H2,1-8H3.

What are the key properties of 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 621.87 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(methoxymethoxy)-5-(3-propylsulfonylpropyl)phenyl]-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 143853830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).