2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one

C17H18N2OS2 — CID 4997264

IUPAC2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCc2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C17H18N2OS2/c1-3-12(2)19-16(20)15-14(9-10-21-15)18-17(19)22-11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
InChIKeyKMMAUBUEUXGQJT-UHFFFAOYSA-N
MW330.48 g/mol
LogP4.72
Rot. Bonds5

About 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one

2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one (PubChem CID 4997264) has the molecular formula C17H18N2OS2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one
PubChem CID4997264
Molecular FormulaC17H18N2OS2
Molecular Weight330.48 g/mol
Exact Mass330.09
IUPAC Name2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one
SMILESCCC(C)n1c(SCc2ccccc2)nc2ccsc2c1=O
InChIInChI=1S/C17H18N2OS2/c1-3-12(2)19-16(20)15-14(9-10-21-15)18-17(19)22-11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
InChIKeyKMMAUBUEUXGQJT-UHFFFAOYSA-N
XLogP4.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one (CID 4997264) is 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one is CCC(C)n1c(SCc2ccccc2)nc2ccsc2c1=O.
What is the InChIKey of 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is KMMAUBUEUXGQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS2/c1-3-12(2)19-16(20)15-14(9-10-21-15)18-17(19)22-11-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 330.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-butan-2-ylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4997264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).