S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

C26H31N5O4S2 — CID 89373415

IUPACS-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCCN4CCCCC4)ccc3c2)nc1
InChIInChI=1S/C26H31N5O4S2/c1-19(32)36-18-24(33)21-7-11-26(28-17-21)30-37(34,35)22-8-9-23-20(16-22)6-10-25(29-23)27-12-5-15-31-13-3-2-4-14-31/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,27,29)(H,28,30)
InChIKeyMCUCQSNKQJWJGL-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.18
Rot. Bonds11

About S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate

S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (PubChem CID 89373415) has the molecular formula C26H31N5O4S2 and a molecular weight of 541.70 g/mol. Its IUPAC name is S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
PubChem CID89373415
Molecular FormulaC26H31N5O4S2
Molecular Weight541.70 g/mol
Exact Mass541.18
IUPAC NameS-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCCN4CCCCC4)ccc3c2)nc1
InChIInChI=1S/C26H31N5O4S2/c1-19(32)36-18-24(33)21-7-11-26(28-17-21)30-37(34,35)22-8-9-23-20(16-22)6-10-25(29-23)27-12-5-15-31-13-3-2-4-14-31/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,27,29)(H,28,30)
InChIKeyMCUCQSNKQJWJGL-UHFFFAOYSA-N
XLogP4.18
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The IUPAC name of S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate (CID 89373415) is S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate.
What is the SMILES notation for S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The canonical SMILES for S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3nc(NCCCN4CCCCC4)ccc3c2)nc1.
What is the InChIKey of S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
The InChIKey is MCUCQSNKQJWJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S2/c1-19(32)36-18-24(33)21-7-11-26(28-17-21)30-37(34,35)22-8-9-23-20(16-22)6-10-25(29-23)27-12-5-15-31-13-3-2-4-14-31/h6-11,16-17H,2-5,12-15,18H2,1H3,(H,27,29)(H,28,30).
What are the key properties of S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate?
S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate has a molecular weight of 541.70 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-oxo-2-[6-[[2-(3-piperidin-1-ylpropylamino)quinolin-6-yl]sulfonylamino]-3-pyridinyl]ethyl] ethanethioate is sourced from PubChem (CID 89373415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).