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

C26H31N5O5S2 — CID 89373432

IUPACS-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCN(C)CC4)ccc3c2)nc1
InChIInChI=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)
InChIKeyYKRNQJQVJQYDIR-UHFFFAOYSA-N
MW557.70 g/mol
LogP2.91
Rot. Bonds11

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 NameS-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID89373432
Molecular FormulaC26H31N5O5S2
Molecular Weight557.70 g/mol
Exact Mass557.18
IUPAC NameS-[2-[6-[[2-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCCN4CCN(C)CC4)ccc3c2)nc1
InChIInChI=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)
InChIKeyYKRNQJQVJQYDIR-UHFFFAOYSA-N
XLogP2.91
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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).