2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol

C23H25N3O3S3 — CID 122624329

IUPAC2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCCO)cc3)c2c1N
InChIInChI=1S/C23H25N3O3S3/c1-2-3-12-32(28)23-20(24)19-17(16-6-4-15(5-7-16)14-29-10-9-27)13-18(26-22(19)31-23)21-25-8-11-30-21/h4-8,11,13,27H,2-3,9-10,12,14,24H2,1H3
InChIKeyNPIUOWALTAEVCF-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.09
Rot. Bonds10

About 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol

2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol (PubChem CID 122624329) has the molecular formula C23H25N3O3S3 and a molecular weight of 487.67 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]phenyl]methoxy]ethanol.

Molecular Properties

Compound Name2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol
PubChem CID122624329
Molecular FormulaC23H25N3O3S3
Molecular Weight487.67 g/mol
Exact Mass487.11
IUPAC Name2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol
SMILESCCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCCO)cc3)c2c1N
InChIInChI=1S/C23H25N3O3S3/c1-2-3-12-32(28)23-20(24)19-17(16-6-4-15(5-7-16)14-29-10-9-27)13-18(26-22(19)31-23)21-25-8-11-30-21/h4-8,11,13,27H,2-3,9-10,12,14,24H2,1H3
InChIKeyNPIUOWALTAEVCF-UHFFFAOYSA-N
XLogP5.09
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol?
The IUPAC name of 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol (CID 122624329) is 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol.
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]phenyl]methoxy]ethanol?
The canonical SMILES for 2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol is CCCCS(=O)c1sc2nc(-c3nccs3)cc(-c3ccc(COCCO)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]phenyl]methoxy]ethanol?
The InChIKey is NPIUOWALTAEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S3/c1-2-3-12-32(28)23-20(24)19-17(16-6-4-15(5-7-16)14-29-10-9-27)13-18(26-22(19)31-23)21-25-8-11-30-21/h4-8,11,13,27H,2-3,9-10,12,14,24H2,1H3.
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]phenyl]methoxy]ethanol?
2-[[4-[3-amino-2-butylsulfinyl-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-4-yl]phenyl]methoxy]ethanol has a molecular weight of 487.67 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]phenyl]methoxy]ethanol is sourced from PubChem (CID 122624329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).