2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

C10H14N2OS2 — CID 136683960

IUPAC2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCC(C)CSc1nc2c(c(=O)[nH]1)CSC2
InChIInChI=1S/C10H14N2OS2/c1-6(2)3-15-10-11-8-5-14-4-7(8)9(13)12-10/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyXYYLYTCHUVCICK-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.26
Rot. Bonds3

About 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one

2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (PubChem CID 136683960) has the molecular formula C10H14N2OS2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
PubChem CID136683960
Molecular FormulaC10H14N2OS2
Molecular Weight242.37 g/mol
Exact Mass242.05
IUPAC Name2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
SMILESCC(C)CSc1nc2c(c(=O)[nH]1)CSC2
InChIInChI=1S/C10H14N2OS2/c1-6(2)3-15-10-11-8-5-14-4-7(8)9(13)12-10/h6H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyXYYLYTCHUVCICK-UHFFFAOYSA-N
XLogP2.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one (CID 136683960) is 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is CC(C)CSc1nc2c(c(=O)[nH]1)CSC2.
What is the InChIKey of 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
The InChIKey is XYYLYTCHUVCICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS2/c1-6(2)3-15-10-11-8-5-14-4-7(8)9(13)12-10/h6H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one?
2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one has a molecular weight of 242.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylsulfanyl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136683960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).