[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C22H18N2O4S — CID 34752632

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H18N2O4S/c25-20-4-1-13-24(20)17-9-5-15(6-10-17)22(27)28-18-11-7-16(8-12-18)23-21(26)19-3-2-14-29-19/h2-3,5-12,14H,1,4,13H2,(H,23,26)
InChIKeyPMXVUEDADMVLSP-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.35
Rot. Bonds5

About [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 34752632) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID34752632
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H18N2O4S/c25-20-4-1-13-24(20)17-9-5-15(6-10-17)22(27)28-18-11-7-16(8-12-18)23-21(26)19-3-2-14-29-19/h2-3,5-12,14H,1,4,13H2,(H,23,26)
InChIKeyPMXVUEDADMVLSP-UHFFFAOYSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopiperidin-1-yl)benzoate
CID 32981938
N-[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9453685
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(thiophene-2-carbonylamino)propanoate
CID 35545606
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(thiophene-2-carbonyl)benzamide
CID 38715443
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
methyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 8747295
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
N-[(2S)-3-methyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]thiophene-2-carboxamide
CID 8748790
N-(4-methoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9412020
N-[[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55756708
4-methyl-N-[(Z)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)anilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100693806
[4-(thiophene-2-carbonylamino)phenyl] 4-(propan-2-ylsulfamoyl)benzoate
CID 35607726

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 34752632) is [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate is O=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is PMXVUEDADMVLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c25-20-4-1-13-24(20)17-9-5-15(6-10-17)22(27)28-18-11-7-16(8-12-18)23-21(26)19-3-2-14-29-19/h2-3,5-12,14H,1,4,13H2,(H,23,26).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 406.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 34752632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).