6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine

C22H20N2OS2 — CID 118050697

IUPAC6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine
SMILESCCCCS(=O)c1cc2c(-c3ccccc3)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C22H20N2OS2/c1-2-3-14-27(25)19-15-18-20(16-10-6-4-7-11-16)23-21(24-22(18)26-19)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3
InChIKeyAXPXWTSXSKWZDP-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.93
Rot. Bonds6

About 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine

6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine (PubChem CID 118050697) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine
PubChem CID118050697
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine
SMILESCCCCS(=O)c1cc2c(-c3ccccc3)nc(-c3ccccc3)nc2s1
InChIInChI=1S/C22H20N2OS2/c1-2-3-14-27(25)19-15-18-20(16-10-6-4-7-11-16)23-21(24-22(18)26-19)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3
InChIKeyAXPXWTSXSKWZDP-UHFFFAOYSA-N
XLogP5.93
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine?
The IUPAC name of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine (CID 118050697) is 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine is CCCCS(=O)c1cc2c(-c3ccccc3)nc(-c3ccccc3)nc2s1.
What is the InChIKey of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine?
The InChIKey is AXPXWTSXSKWZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c1-2-3-14-27(25)19-15-18-20(16-10-6-4-7-11-16)23-21(24-22(18)26-19)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3.
What are the key properties of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine?
6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine has a molecular weight of 392.55 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 118050697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).