[3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C23H22N2O6S2 — CID 1217129

IUPAC[3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H22N2O6S2/c1-16-7-8-17(14-21(16)33(28,29)25-9-11-30-12-10-25)23(27)31-19-5-2-4-18(15-19)24-22(26)20-6-3-13-32-20/h2-8,13-15H,9-12H2,1H3,(H,24,26)
InChIKeyPQOFIQOWYUUNNI-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.55
Rot. Bonds6

About [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 1217129) has the molecular formula C23H22N2O6S2 and a molecular weight of 486.57 g/mol. Its IUPAC name is [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID1217129
Molecular FormulaC23H22N2O6S2
Molecular Weight486.57 g/mol
Exact Mass486.09
IUPAC Name[3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H22N2O6S2/c1-16-7-8-17(14-21(16)33(28,29)25-9-11-30-12-10-25)23(27)31-19-5-2-4-18(15-19)24-22(26)20-6-3-13-32-20/h2-8,13-15H,9-12H2,1H3,(H,24,26)
InChIKeyPQOFIQOWYUUNNI-UHFFFAOYSA-N
XLogP3.55
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 1217129) is [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PQOFIQOWYUUNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S2/c1-16-7-8-17(14-21(16)33(28,29)25-9-11-30-12-10-25)23(27)31-19-5-2-4-18(15-19)24-22(26)20-6-3-13-32-20/h2-8,13-15H,9-12H2,1H3,(H,24,26).
What are the key properties of [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 486.57 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thiophene-2-carbonylamino)phenyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 1217129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).