S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

C20H26N4O5S2 — CID 58896363

IUPACS-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCCN(C)C)nc2)nc1
InChIInChI=1S/C20H26N4O5S2/c1-15(25)30-14-18(26)16-6-8-19(21-12-16)23-31(27,28)17-7-9-20(22-13-17)29-11-5-4-10-24(2)3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,21,23)
InChIKeyXHCQIFPVTIDNSK-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.46
Rot. Bonds12

About S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate

S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896363) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896363
Molecular FormulaC20H26N4O5S2
Molecular Weight466.59 g/mol
Exact Mass466.13
IUPAC NameS-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCCN(C)C)nc2)nc1
InChIInChI=1S/C20H26N4O5S2/c1-15(25)30-14-18(26)16-6-8-19(21-12-16)23-31(27,28)17-7-9-20(22-13-17)29-11-5-4-10-24(2)3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,21,23)
InChIKeyXHCQIFPVTIDNSK-UHFFFAOYSA-N
XLogP2.46
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
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-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896363) is S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCCN(C)C)nc2)nc1.
What is the InChIKey of S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is XHCQIFPVTIDNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c1-15(25)30-14-18(26)16-6-8-19(21-12-16)23-31(27,28)17-7-9-20(22-13-17)29-11-5-4-10-24(2)3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,21,23).
What are the key properties of S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 466.59 g/mol, XLogP of 2.46, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).