2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C19H20N6O4S2 — CID 652559

IUPAC2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc45)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H20N6O4S2/c1-11-12(2)30-19-16(11)18(26)20-15(21-19)10-24-6-8-25(9-7-24)31(27,28)14-5-3-4-13-17(14)23-29-22-13/h3-5H,6-10H2,1-2H3,(H,20,21,26)
InChIKeyZOMFWZIRMNGFKH-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.64
Rot. Bonds4

About 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 652559) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID652559
Molecular FormulaC19H20N6O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc45)CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H20N6O4S2/c1-11-12(2)30-19-16(11)18(26)20-15(21-19)10-24-6-8-25(9-7-24)31(27,28)14-5-3-4-13-17(14)23-29-22-13/h3-5H,6-10H2,1-2H3,(H,20,21,26)
InChIKeyZOMFWZIRMNGFKH-UHFFFAOYSA-N
XLogP1.64
TPSA125.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 652559) is 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CN3CCN(S(=O)(=O)c4cccc5nonc45)CC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZOMFWZIRMNGFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c1-11-12(2)30-19-16(11)18(26)20-15(21-19)10-24-6-8-25(9-7-24)31(27,28)14-5-3-4-13-17(14)23-29-22-13/h3-5H,6-10H2,1-2H3,(H,20,21,26).
What are the key properties of 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 460.54 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 652559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).