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

C20H19N3O6S2 — CID 12006032

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1
InChIInChI=1S/C20H19N3O6S2/c1-13-8-9-21-20(22-13)30-12-15-10-17(24)18(11-28-15)29-19(25)14-4-6-16(7-5-14)31(26,27)23(2)3/h4-11H,12H2,1-3H3
InChIKeyVNAGWMZGRMLBTF-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.50
Rot. Bonds7

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

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 12006032) has the molecular formula C20H19N3O6S2 and a molecular weight of 461.52 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
PubChem CID12006032
Molecular FormulaC20H19N3O6S2
Molecular Weight461.52 g/mol
Exact Mass461.07
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1
InChIInChI=1S/C20H19N3O6S2/c1-13-8-9-21-20(22-13)30-12-15-10-17(24)18(11-28-15)29-19(25)14-4-6-16(7-5-14)31(26,27)23(2)3/h4-11H,12H2,1-3H3
InChIKeyVNAGWMZGRMLBTF-UHFFFAOYSA-N
XLogP2.50
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Monosulfuron ester
CID 10545784
Methyl 2-[(3,3-dimethyl-2-oxobutyl)thio]-6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-benzo[c]pyrimido[4,5-e][1,2]thiazine-8-carboxylate
CID 2821717
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 12005825
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(N,N-diethylsulfamoyl)benzoate
CID 12005826
6-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl 4-(dimethylsulfamoyl)benzoate
CID 12006176
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 7217942
4-Cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 46905018
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-(pyrrolidin-1-ylsulfonyl)benzoate
CID 12005847
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(N,N-dimethylsulfamoyl)benzoate
CID 16194671
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-methylbenzoate
CID 7217856

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate (CID 12006032) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is VNAGWMZGRMLBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S2/c1-13-8-9-21-20(22-13)30-12-15-10-17(24)18(11-28-15)29-19(25)14-4-6-16(7-5-14)31(26,27)23(2)3/h4-11H,12H2,1-3H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 461.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 12006032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).