2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium

C22H23N3O6PS3+ — CID 118059015

IUPAC2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOO[P+](=O)O)cc3)c2c1N
InChIInChI=1S/C22H22N3O6PS3/c1-2-3-12-35(28)22-19(23)18-16(13-17(25-21(18)34-22)20-24-8-11-33-20)14-4-6-15(7-5-14)29-9-10-30-31-32(26)27/h4-8,11,13H,2-3,9-10,12,23H2,1H3/p+1
InChIKeyXZPKHZQEHVCAST-UHFFFAOYSA-O
MW552.62 g/mol
LogP5.55
Rot. Bonds12

About 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium

2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium (PubChem CID 118059015) has the molecular formula C22H23N3O6PS3+ and a molecular weight of 552.62 g/mol. Its IUPAC name is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium
PubChem CID118059015
Molecular FormulaC22H23N3O6PS3+
Molecular Weight552.62 g/mol
Exact Mass552.05
IUPAC Name2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOO[P+](=O)O)cc3)c2c1N
InChIInChI=1S/C22H22N3O6PS3/c1-2-3-12-35(28)22-19(23)18-16(13-17(25-21(18)34-22)20-24-8-11-33-20)14-4-6-15(7-5-14)29-9-10-30-31-32(26)27/h4-8,11,13H,2-3,9-10,12,23H2,1H3/p+1
InChIKeyXZPKHZQEHVCAST-UHFFFAOYSA-O
XLogP5.55
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium?
The IUPAC name of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium (CID 118059015) is 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium?
The canonical SMILES for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOO[P+](=O)O)cc3)c2c1N.
What is the InChIKey of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium?
The InChIKey is XZPKHZQEHVCAST-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N3O6PS3/c1-2-3-12-35(28)22-19(23)18-16(13-17(25-21(18)34-22)20-24-8-11-33-20)14-4-6-15(7-5-14)29-9-10-30-31-32(26)27/h4-8,11,13H,2-3,9-10,12,23H2,1H3/p+1.
What are the key properties of 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium?
2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium has a molecular weight of 552.62 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethylperoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 118059015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).