4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid

C26H27N3O6S3 — CID 122624335

IUPAC4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CCC(=O)O)cc3)c2c1N
InChIInChI=1S/C26H27N3O6S3/c1-2-3-14-38(33)26-23(27)22-18(15-19(29-25(22)37-26)24-28-10-13-36-24)16-4-6-17(7-5-16)34-11-12-35-21(32)9-8-20(30)31/h4-7,10,13,15H,2-3,8-9,11-12,14,27H2,1H3,(H,30,31)
InChIKeyCGPLPPVQMYLSEH-UHFFFAOYSA-N
MW573.72 g/mol
LogP5.36
Rot. Bonds13

About 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid

4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 122624335) has the molecular formula C26H27N3O6S3 and a molecular weight of 573.72 g/mol. Its IUPAC name is 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid
PubChem CID122624335
Molecular FormulaC26H27N3O6S3
Molecular Weight573.72 g/mol
Exact Mass573.11
IUPAC Name4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CCC(=O)O)cc3)c2c1N
InChIInChI=1S/C26H27N3O6S3/c1-2-3-14-38(33)26-23(27)22-18(15-19(29-25(22)37-26)24-28-10-13-36-24)16-4-6-17(7-5-16)34-11-12-35-21(32)9-8-20(30)31/h4-7,10,13,15H,2-3,8-9,11-12,14,27H2,1H3,(H,30,31)
InChIKeyCGPLPPVQMYLSEH-UHFFFAOYSA-N
XLogP5.36
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid (CID 122624335) is 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(OCCOC(=O)CCC(=O)O)cc3)c2c1N.
What is the InChIKey of 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is CGPLPPVQMYLSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S3/c1-2-3-14-38(33)26-23(27)22-18(15-19(29-25(22)37-26)24-28-10-13-36-24)16-4-6-17(7-5-16)34-11-12-35-21(32)9-8-20(30)31/h4-7,10,13,15H,2-3,8-9,11-12,14,27H2,1H3,(H,30,31).
What are the key properties of 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid?
4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 573.72 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 122624335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).