[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate

C22H16N2O5S3 — CID 55913986

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H16N2O5S3/c25-21(19-6-2-12-30-19)23-16-8-10-18(11-9-16)29-22(26)15-4-1-5-17(14-15)24-32(27,28)20-7-3-13-31-20/h1-14,24H,(H,23,25)
InChIKeyLFTKSHNINNGMPL-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.08
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate

[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 55913986) has the molecular formula C22H16N2O5S3 and a molecular weight of 484.58 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID55913986
Molecular FormulaC22H16N2O5S3
Molecular Weight484.58 g/mol
Exact Mass484.02
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C22H16N2O5S3/c25-21(19-6-2-12-30-19)23-16-8-10-18(11-9-16)29-22(26)15-4-1-5-17(14-15)24-32(27,28)20-7-3-13-31-20/h1-14,24H,(H,23,25)
InChIKeyLFTKSHNINNGMPL-UHFFFAOYSA-N
XLogP5.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 34806518
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 46487765
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[4-(thiophene-2-carbonylamino)phenyl] 5-acetamido-2-(methanesulfonamido)benzoate
CID 56514934
N-(2,3-dimethylphenyl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55786528
N-[3-[(4-ethylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 18140938
[4-[(E)-[[4-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 6906690
N-[3-(methylamino)propyl]-3-(thiophen-2-ylsulfonylamino)benzamide;hydrochloride
CID 119432119

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate (CID 55913986) is [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate is O=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cccc(NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is LFTKSHNINNGMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S3/c25-21(19-6-2-12-30-19)23-16-8-10-18(11-9-16)29-22(26)15-4-1-5-17(14-15)24-32(27,28)20-7-3-13-31-20/h1-14,24H,(H,23,25).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate?
[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 484.58 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 55913986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).