2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

C20H19N3O3S2 — CID 135387619

IUPAC2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cnco3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H19N3O3S2/c1-25-8-5-9-28(24)20-18(21)17-14(13-6-3-2-4-7-13)10-15(23-19(17)27-20)16-11-22-12-26-16/h2-4,6-7,10-12H,5,8-9,21H2,1H3
InChIKeyBFJJCJXVWNTOOF-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.34
Rot. Bonds7

About 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine

2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (PubChem CID 135387619) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
PubChem CID135387619
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cnco3)cc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H19N3O3S2/c1-25-8-5-9-28(24)20-18(21)17-14(13-6-3-2-4-7-13)10-15(23-19(17)27-20)16-11-22-12-26-16/h2-4,6-7,10-12H,5,8-9,21H2,1H3
InChIKeyBFJJCJXVWNTOOF-UHFFFAOYSA-N
XLogP4.34
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine (CID 135387619) is 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is COCCCS(=O)c1sc2nc(-c3cnco3)cc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
The InChIKey is BFJJCJXVWNTOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-25-8-5-9-28(24)20-18(21)17-14(13-6-3-2-4-7-13)10-15(23-19(17)27-20)16-11-22-12-26-16/h2-4,6-7,10-12H,5,8-9,21H2,1H3.
What are the key properties of 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine?
2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine has a molecular weight of 413.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfinyl)-6-(1,3-oxazol-5-yl)-4-phenylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 135387619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).