dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate

C21H30O7S2 — CID 159068752

IUPACdimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1C(=O)OC
InChIInChI=1S/C21H30O7S2/c1-21(2,3)30(25,26)12-13-6-8-14(9-7-13)16(22)10-15-11-29-18(20(24)28-5)17(15)19(23)27-4/h11,13-14H,6-10,12H2,1-5H3
InChIKeyWEMLJDODZLYFED-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.45
Rot. Bonds7

About dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate

dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate (PubChem CID 159068752) has the molecular formula C21H30O7S2 and a molecular weight of 458.60 g/mol. Its IUPAC name is dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate
PubChem CID159068752
Molecular FormulaC21H30O7S2
Molecular Weight458.60 g/mol
Exact Mass458.14
IUPAC Namedimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate
SMILESCOC(=O)c1scc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1C(=O)OC
InChIInChI=1S/C21H30O7S2/c1-21(2,3)30(25,26)12-13-6-8-14(9-7-13)16(22)10-15-11-29-18(20(24)28-5)17(15)19(23)27-4/h11,13-14H,6-10,12H2,1-5H3
InChIKeyWEMLJDODZLYFED-UHFFFAOYSA-N
XLogP3.45
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate (CID 159068752) is dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate is COC(=O)c1scc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1C(=O)OC.
What is the InChIKey of dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate?
The InChIKey is WEMLJDODZLYFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O7S2/c1-21(2,3)30(25,26)12-13-6-8-14(9-7-13)16(22)10-15-11-29-18(20(24)28-5)17(15)19(23)27-4/h11,13-14H,6-10,12H2,1-5H3.
What are the key properties of dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate?
dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate has a molecular weight of 458.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]thiophene-2,3-dicarboxylate is sourced from PubChem (CID 159068752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).