dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate

C19H25NO6S2 — CID 4187000

IUPACdimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
InChIInChI=1S/C19H25NO6S2/c1-10-14(16(21)25-2)18(27-15(10)17(22)26-3)28(23,24)20-19-7-11-4-12(8-19)6-13(5-11)9-19/h11-13,20H,4-9H2,1-3H3
InChIKeyUHPMASPYRFBPID-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.88
Rot. Bonds5

About dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4187000) has the molecular formula C19H25NO6S2 and a molecular weight of 427.54 g/mol. Its IUPAC name is dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate
PubChem CID4187000
Molecular FormulaC19H25NO6S2
Molecular Weight427.54 g/mol
Exact Mass427.11
IUPAC Namedimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
InChIInChI=1S/C19H25NO6S2/c1-10-14(16(21)25-2)18(27-15(10)17(22)26-3)28(23,24)20-19-7-11-4-12(8-19)6-13(5-11)9-19/h11-13,20H,4-9H2,1-3H3
InChIKeyUHPMASPYRFBPID-UHFFFAOYSA-N
XLogP2.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate (CID 4187000) is dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is UHPMASPYRFBPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S2/c1-10-14(16(21)25-2)18(27-15(10)17(22)26-3)28(23,24)20-19-7-11-4-12(8-19)6-13(5-11)9-19/h11-13,20H,4-9H2,1-3H3.
What are the key properties of dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 427.54 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(1-adamantylsulfamoyl)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4187000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).