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

C25H29N5O5S2 — CID 89373416

IUPACS-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCN(C)CC4)ccc3c2)nc1
InChIInChI=1S/C25H29N5O5S2/c1-18(31)36-17-23(32)20-3-7-24(26-16-20)28-37(33,34)21-5-6-22-19(15-21)4-8-25(27-22)35-14-13-30-11-9-29(2)10-12-30/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,28)
InChIKeyFLBGHRYOSRZHIU-UHFFFAOYSA-N
MW543.67 g/mol
LogP2.52
Rot. Bonds10

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

S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 89373416) has the molecular formula C25H29N5O5S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID89373416
Molecular FormulaC25H29N5O5S2
Molecular Weight543.67 g/mol
Exact Mass543.16
IUPAC NameS-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCN(C)CC4)ccc3c2)nc1
InChIInChI=1S/C25H29N5O5S2/c1-18(31)36-17-23(32)20-3-7-24(26-16-20)28-37(33,34)21-5-6-22-19(15-21)4-8-25(27-22)35-14-13-30-11-9-29(2)10-12-30/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,28)
InChIKeyFLBGHRYOSRZHIU-UHFFFAOYSA-N
XLogP2.52
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 89373416) is S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(OCCN4CCN(C)CC4)ccc3c2)nc1.
What is the InChIKey of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is FLBGHRYOSRZHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5S2/c1-18(31)36-17-23(32)20-3-7-24(26-16-20)28-37(33,34)21-5-6-22-19(15-21)4-8-25(27-22)35-14-13-30-11-9-29(2)10-12-30/h3-8,15-16H,9-14,17H2,1-2H3,(H,26,28).
What are the key properties of S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 543.67 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]quinolin-6-yl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 89373416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).