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

C19H24N4O5S2 — CID 58896369

IUPACS-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccnc(OCCCN(C)C)c2)nc1
InChIInChI=1S/C19H24N4O5S2/c1-14(24)29-13-17(25)15-5-6-18(21-12-15)22-30(26,27)16-7-8-20-19(11-16)28-10-4-9-23(2)3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,21,22)
InChIKeyKFTNTCBNMBFIKA-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.07
Rot. Bonds11

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

S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (PubChem CID 58896369) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
PubChem CID58896369
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC NameS-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccnc(OCCCN(C)C)c2)nc1
InChIInChI=1S/C19H24N4O5S2/c1-14(24)29-13-17(25)15-5-6-18(21-12-15)22-30(26,27)16-7-8-20-19(11-16)28-10-4-9-23(2)3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,21,22)
InChIKeyKFTNTCBNMBFIKA-UHFFFAOYSA-N
XLogP2.07
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.07
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-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate (CID 58896369) is S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccnc(OCCCN(C)C)c2)nc1.
What is the InChIKey of S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
The InChIKey is KFTNTCBNMBFIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-14(24)29-13-17(25)15-5-6-18(21-12-15)22-30(26,27)16-7-8-20-19(11-16)28-10-4-9-23(2)3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,21,22).
What are the key properties of S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate?
S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate has a molecular weight of 452.56 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[6-[[2-[3-(dimethylamino)propoxy]-4-pyridinyl]sulfonylamino]-3-pyridinyl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 58896369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).