2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine

C27H24N8S4 — CID 118630242

About 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine

2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine (PubChem CID 118630242) has the molecular formula C27H24N8S4 and a molecular weight of 588.81 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine
• PubChem CID: 118630242
• Molecular Formula: C27H24N8S4
• Molecular Weight: 588.81 g/mol
• Exact Mass: 588.10
• IUPAC Name: 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine
• SMILES: CCSc1cccnc1-c1nc2ncc(SSc3cnc4c(c3)nc(-c3ncccc3SCC)n4C)cc2[nH]1
• InChI: InChI=1S/C27H24N8S4/c1-4-36-20-8-6-10-28-22(20)25-32-18-12-16(14-30-24(18)34-25)38-39-17-13-19-26(31-15-17)35(3)27(33-19)23-21(37-5-2)9-7-11-29-23/h6-15H,4-5H2,1-3H3,(H,30,32,34)
• InChIKey: DQCPMTKLUMZBAK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.81
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine?

The IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine (CID 118630242) is 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine.

What is the SMILES notation for 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine?

The canonical SMILES for 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine is CCSc1cccnc1-c1nc2ncc(SSc3cnc4c(c3)nc(-c3ncccc3SCC)n4C)cc2[nH]1.

What is the InChIKey of 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine?

The InChIKey is DQCPMTKLUMZBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8S4/c1-4-36-20-8-6-10-28-22(20)25-32-18-12-16(14-30-24(18)34-25)38-39-17-13-19-26(31-15-17)35(3)27(33-19)23-21(37-5-2)9-7-11-29-23/h6-15H,4-5H2,1-3H3,(H,30,32,34).

What are the key properties of 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine?

2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine has a molecular weight of 588.81 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethylsulfanyl-2-pyridinyl)-6-[[2-(3-ethylsulfanyl-2-pyridinyl)-1H-imidazo[4,5-b]pyridin-6-yl]disulfanyl]-3-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 118630242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).