3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C18H20N2OS2 — CID 5211690

IUPAC3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2ccccc2C)nc2ccsc2c1=O
InChIInChI=1S/C18H20N2OS2/c1-3-4-10-20-17(21)16-15(9-11-22-16)19-18(20)23-12-14-8-6-5-7-13(14)2/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyAJPKJKBBBNCFTI-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.86
Rot. Bonds6

About 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 5211690) has the molecular formula C18H20N2OS2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID5211690
Molecular FormulaC18H20N2OS2
Molecular Weight344.50 g/mol
Exact Mass344.10
IUPAC Name3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESCCCCn1c(SCc2ccccc2C)nc2ccsc2c1=O
InChIInChI=1S/C18H20N2OS2/c1-3-4-10-20-17(21)16-15(9-11-22-16)19-18(20)23-12-14-8-6-5-7-13(14)2/h5-9,11H,3-4,10,12H2,1-2H3
InChIKeyAJPKJKBBBNCFTI-UHFFFAOYSA-N
XLogP4.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 5211690) is 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is CCCCn1c(SCc2ccccc2C)nc2ccsc2c1=O.
What is the InChIKey of 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AJPKJKBBBNCFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-3-4-10-20-17(21)16-15(9-11-22-16)19-18(20)23-12-14-8-6-5-7-13(14)2/h5-9,11H,3-4,10,12H2,1-2H3.
What are the key properties of 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 344.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(2-methylphenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5211690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).