5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C12H16N2O3S3 — CID 64641697

IUPAC5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C(C)CS(C)(=O)=O)c(=O)c2c1C
InChIInChI=1S/C12H16N2O3S3/c1-6(5-20(4,16)17)14-11(15)9-7(2)8(3)19-10(9)13-12(14)18/h6H,5H2,1-4H3,(H,13,18)
InChIKeyUBGJZKNCXHXFPI-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.34
Rot. Bonds3

About 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 64641697) has the molecular formula C12H16N2O3S3 and a molecular weight of 332.47 g/mol. Its IUPAC name is 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID64641697
Molecular FormulaC12H16N2O3S3
Molecular Weight332.47 g/mol
Exact Mass332.03
IUPAC Name5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2[nH]c(=S)n(C(C)CS(C)(=O)=O)c(=O)c2c1C
InChIInChI=1S/C12H16N2O3S3/c1-6(5-20(4,16)17)14-11(15)9-7(2)8(3)19-10(9)13-12(14)18/h6H,5H2,1-4H3,(H,13,18)
InChIKeyUBGJZKNCXHXFPI-UHFFFAOYSA-N
XLogP2.34
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 64641697) is 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2[nH]c(=S)n(C(C)CS(C)(=O)=O)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is UBGJZKNCXHXFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S3/c1-6(5-20(4,16)17)14-11(15)9-7(2)8(3)19-10(9)13-12(14)18/h6H,5H2,1-4H3,(H,13,18).
What are the key properties of 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 332.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(1-methylsulfonylpropan-2-yl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 64641697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).