2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane

C30H35N3O4S3 — CID 143647072

About 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane

2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane (PubChem CID 143647072) has the molecular formula C30H35N3O4S3 and a molecular weight of 597.83 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane
• PubChem CID: 143647072
• Molecular Formula: C30H35N3O4S3
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.18
• IUPAC Name: 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane
• SMILES: CC.CS(C)(C)C#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H29N3O4S3.C2H6/c1-36(2,3)20-16-23-21-27-26(22-11-13-25(14-12-22)37(32,33)30-18-7-8-19-30)15-17-29-28(27)31(23)38(34,35)24-9-5-4-6-10-24;1-2/h4-6,9-15,17,21H,7-8,18-19H2,1-3H3;1-2H3
• InChIKey: GSYMSGRWRUHJRU-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 89.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane?

The IUPAC name of 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane (CID 143647072) is 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane?

The canonical SMILES for 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane is CC.CS(C)(C)C#Cc1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane?

The InChIKey is GSYMSGRWRUHJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S3.C2H6/c1-36(2,3)20-16-23-21-27-26(22-11-13-25(14-12-22)37(32,33)30-18-7-8-19-30)15-17-29-28(27)31(23)38(34,35)24-9-5-4-6-10-24;1-2/h4-6,9-15,17,21H,7-8,18-19H2,1-3H3;1-2H3.

What are the key properties of 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane?

2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane has a molecular weight of 597.83 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]ethynyl-trimethyl-λ4-sulfane;ethane is sourced from PubChem (CID 143647072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).