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6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine

C20H21N5OS2 — CID 118059048

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccn3C)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H21N5OS2/c1-3-4-12-28(26)20-15(21)14-16(13-8-6-5-7-9-13)23-17(24-19(14)27-20)18-22-10-11-25(18)2/h5-11H,3-4,12,21H2,1-2H3
InChIKeyXKJMKGRXKLBTEK-UHFFFAOYSA-N
MW411.56 g/mol
LogP4.25
Rot. Bonds6

About 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine

6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 118059048) has the molecular formula C20H21N5OS2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine
PubChem CID118059048
Molecular FormulaC20H21N5OS2
Molecular Weight411.56 g/mol
Exact Mass411.12
IUPAC Name6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3nccn3C)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C20H21N5OS2/c1-3-4-12-28(26)20-15(21)14-16(13-8-6-5-7-9-13)23-17(24-19(14)27-20)18-22-10-11-25(18)2/h5-11H,3-4,12,21H2,1-2H3
InChIKeyXKJMKGRXKLBTEK-UHFFFAOYSA-N
XLogP4.25
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine (CID 118059048) is 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine is CCCCS(=O)c1sc2nc(-c3nccn3C)nc(-c3ccccc3)c2c1N.
What is the InChIKey of 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is XKJMKGRXKLBTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS2/c1-3-4-12-28(26)20-15(21)14-16(13-8-6-5-7-9-13)23-17(24-19(14)27-20)18-22-10-11-25(18)2/h5-11H,3-4,12,21H2,1-2H3.
What are the key properties of 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine?
6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 411.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfinyl-2-(1-methylimidazol-2-yl)-4-phenylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 118059048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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