[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate

C21H21N3O6S2 — CID 12006176

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1
InChIInChI=1S/C21H21N3O6S2/c1-13-9-14(2)23-21(22-13)31-12-16-10-18(25)19(11-29-16)30-20(26)15-5-7-17(8-6-15)32(27,28)24(3)4/h5-11H,12H2,1-4H3
InChIKeyPSNNXBDANAHFJU-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.81
Rot. Bonds7

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 12006176) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
PubChem CID12006176
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1
InChIInChI=1S/C21H21N3O6S2/c1-13-9-14(2)23-21(22-13)31-12-16-10-18(25)19(11-29-16)30-20(26)15-5-7-17(8-6-15)32(27,28)24(3)4/h5-11H,12H2,1-4H3
InChIKeyPSNNXBDANAHFJU-UHFFFAOYSA-N
XLogP2.81
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate (CID 12006176) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is PSNNXBDANAHFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-13-9-14(2)23-21(22-13)31-12-16-10-18(25)19(11-29-16)30-20(26)15-5-7-17(8-6-15)32(27,28)24(3)4/h5-11H,12H2,1-4H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 475.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 12006176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).