2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

C22H20N2O2S2 — CID 166190215

IUPAC2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(O)Cc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C22H20N2O2S2/c1-24-21(26)18-13-19(16-10-6-3-7-11-16)28-20(18)23-22(24)27-14-17(25)12-15-8-4-2-5-9-15/h2-11,13,17,25H,12,14H2,1H3
InChIKeyBPQJKKDGHIZBHG-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.36
Rot. Bonds6

About 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one

2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 166190215) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID166190215
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
SMILESCn1c(SCC(O)Cc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C22H20N2O2S2/c1-24-21(26)18-13-19(16-10-6-3-7-11-16)28-20(18)23-22(24)27-14-17(25)12-15-8-4-2-5-9-15/h2-11,13,17,25H,12,14H2,1H3
InChIKeyBPQJKKDGHIZBHG-UHFFFAOYSA-N
XLogP4.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one (CID 166190215) is 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is Cn1c(SCC(O)Cc2ccccc2)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is BPQJKKDGHIZBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-24-21(26)18-13-19(16-10-6-3-7-11-16)28-20(18)23-22(24)27-14-17(25)12-15-8-4-2-5-9-15/h2-11,13,17,25H,12,14H2,1H3.
What are the key properties of 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one?
2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phenylpropyl)sulfanyl-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 166190215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).