6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

C21H20N4O2S2 — CID 135388052

IUPAC6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cccnc3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N4O2S2/c1-27-11-6-12-29(26)21-17(22)16-18(14-7-3-2-4-8-14)24-19(25-20(16)28-21)15-9-5-10-23-13-15/h2-5,7-10,13H,6,11-12,22H2,1H3
InChIKeyWEZBJTYJLKCSEL-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.15
Rot. Bonds7

About 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine

6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 135388052) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
PubChem CID135388052
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC Name6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine
SMILESCOCCCS(=O)c1sc2nc(-c3cccnc3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C21H20N4O2S2/c1-27-11-6-12-29(26)21-17(22)16-18(14-7-3-2-4-8-14)24-19(25-20(16)28-21)15-9-5-10-23-13-15/h2-5,7-10,13H,6,11-12,22H2,1H3
InChIKeyWEZBJTYJLKCSEL-UHFFFAOYSA-N
XLogP4.15
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.15
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 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine (CID 135388052) is 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is COCCCS(=O)c1sc2nc(-c3cccnc3)nc(-c3ccccc3)c2c1N.
What is the InChIKey of 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is WEZBJTYJLKCSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-27-11-6-12-29(26)21-17(22)16-18(14-7-3-2-4-8-14)24-19(25-20(16)28-21)15-9-5-10-23-13-15/h2-5,7-10,13H,6,11-12,22H2,1H3.
What are the key properties of 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine?
6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 424.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfinyl)-4-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 135388052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).