S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

C26H31N5O5S2 — CID 89373432

About S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 89373432) has the molecular formula C26H31N5O5S2 and a molecular weight of 557.70 g/mol. Its IUPAC name is S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
• PubChem CID: 89373432
• Molecular Formula: C26H31N5O5S2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.18
• IUPAC Name: S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
• SMILES: CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCN(C)CC4)ccc3c2)nc1
• InChI: InChI=1S/C26H31N5O5S2/c1-19(32)37-18-24(33)21-4-8-25(27-17-21)29-38(34,35)22-6-7-23-20(16-22)5-9-26(28-23)36-15-3-10-31-13-11-30(2)12-14-31/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29)
• InChIKey: YKRNQJQVJQYDIR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?

The IUPAC name of S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 89373432) is S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

What is the SMILES notation for S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?

The canonical SMILES for S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCN(C)CC4)ccc3c2)nc1.

What is the InChIKey of S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?

The InChIKey is YKRNQJQVJQYDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S2/c1-19(32)37-18-24(33)21-4-8-25(27-17-21)29-38(34,35)22-6-7-23-20(16-22)5-9-26(28-23)36-15-3-10-31-13-11-30(2)12-14-31/h4-9,16-17H,3,10-15,18H2,1-2H3,(H,27,29).

What are the key properties of S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?

S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 557.70 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 89373432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).