(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate

C23H21N3O5S2 — CID 2090656

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H21N3O5S2/c1-14-15(2)32-22-20(14)21(27)24-19(25-22)13-31-23(28)16-8-7-11-18(12-16)33(29,30)26(3)17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H,24,25,27)
InChIKeyHQNZBOSHTJQLBH-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.78
Rot. Bonds6

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2090656) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2090656
Molecular FormulaC23H21N3O5S2
Molecular Weight483.57 g/mol
Exact Mass483.09
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C23H21N3O5S2/c1-14-15(2)32-22-20(14)21(27)24-19(25-22)13-31-23(28)16-8-7-11-18(12-16)33(29,30)26(3)17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H,24,25,27)
InChIKeyHQNZBOSHTJQLBH-UHFFFAOYSA-N
XLogP3.78
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate (CID 2090656) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate is Cc1sc2nc(COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is HQNZBOSHTJQLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-14-15(2)32-22-20(14)21(27)24-19(25-22)13-31-23(28)16-8-7-11-18(12-16)33(29,30)26(3)17-9-5-4-6-10-17/h4-12H,13H2,1-3H3,(H,24,25,27).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 483.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2090656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).