6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine

C22H21N3OS2 — CID 90051604

IUPAC6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H21N3OS2/c1-2-3-14-28(26)22-18(23)17-19(15-10-6-4-7-11-15)24-20(25-21(17)27-22)16-12-8-5-9-13-16/h4-13H,2-3,14,23H2,1H3
InChIKeyGCZFXDLEQAGNAQ-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.52
Rot. Bonds6

About 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine

6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine (PubChem CID 90051604) has the molecular formula C22H21N3OS2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine
PubChem CID90051604
Molecular FormulaC22H21N3OS2
Molecular Weight407.56 g/mol
Exact Mass407.11
IUPAC Name6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine
SMILESCCCCS(=O)c1sc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H21N3OS2/c1-2-3-14-28(26)22-18(23)17-19(15-10-6-4-7-11-15)24-20(25-21(17)27-22)16-12-8-5-9-13-16/h4-13H,2-3,14,23H2,1H3
InChIKeyGCZFXDLEQAGNAQ-UHFFFAOYSA-N
XLogP5.52
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine?
The IUPAC name of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine (CID 90051604) is 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine?
The canonical SMILES for 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine is CCCCS(=O)c1sc2nc(-c3ccccc3)nc(-c3ccccc3)c2c1N.
What is the InChIKey of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine?
The InChIKey is GCZFXDLEQAGNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS2/c1-2-3-14-28(26)22-18(23)17-19(15-10-6-4-7-11-15)24-20(25-21(17)27-22)16-12-8-5-9-13-16/h4-13H,2-3,14,23H2,1H3.
What are the key properties of 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine?
6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine has a molecular weight of 407.56 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfinyl-2,4-diphenylthieno[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 90051604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).