methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate

C20H23NO5S2 — CID 24567718

IUPACmethyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)s1
InChIInChI=1S/C20H23NO5S2/c1-13-6-7-14(2)16(12-13)28(24,25)20(10-4-5-11-20)19(23)21-17-9-8-15(27-17)18(22)26-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,23)
InChIKeyQBCCBDHXWOHBNX-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.88
Rot. Bonds5

About methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate

methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate (PubChem CID 24567718) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate
PubChem CID24567718
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Namemethyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)s1
InChIInChI=1S/C20H23NO5S2/c1-13-6-7-14(2)16(12-13)28(24,25)20(10-4-5-11-20)19(23)21-17-9-8-15(27-17)18(22)26-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,23)
InChIKeyQBCCBDHXWOHBNX-UHFFFAOYSA-N
XLogP3.88
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate (CID 24567718) is methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)s1.
What is the InChIKey of methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is QBCCBDHXWOHBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-13-6-7-14(2)16(12-13)28(24,25)20(10-4-5-11-20)19(23)21-17-9-8-15(27-17)18(22)26-3/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,23).
What are the key properties of methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate?
methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24567718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).