[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

C28H26N2O6S — CID 2483332

IUPAC[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C28H26N2O6S/c1-17-13-20(18(2)30(17)19-9-6-5-7-10-19)23(31)16-36-28(33)21-14-24(34-3)25(35-4)15-22(21)29-27(32)26-11-8-12-37-26/h5-15H,16H2,1-4H3,(H,29,32)
InChIKeyAOIKEDOQDAKUBK-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.46
Rot. Bonds9

About [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 2483332) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
PubChem CID2483332
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
SMILESCOc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIInChI=1S/C28H26N2O6S/c1-17-13-20(18(2)30(17)19-9-6-5-7-10-19)23(31)16-36-28(33)21-14-24(34-3)25(35-4)15-22(21)29-27(32)26-11-8-12-37-26/h5-15H,16H2,1-4H3,(H,29,32)
InChIKeyAOIKEDOQDAKUBK-UHFFFAOYSA-N
XLogP5.46
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate (CID 2483332) is [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC.
What is the InChIKey of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is AOIKEDOQDAKUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-17-13-20(18(2)30(17)19-9-6-5-7-10-19)23(31)16-36-28(33)21-14-24(34-3)25(35-4)15-22(21)29-27(32)26-11-8-12-37-26/h5-15H,16H2,1-4H3,(H,29,32).
What are the key properties of [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate?
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 518.59 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 2483332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).