2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide

C24H21N3O4S — CID 31520702

IUPAC2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cc2C1=O
InChIInChI=1S/C24H21N3O4S/c1-2-3-11-27-23(30)18-10-9-15(13-19(18)24(27)31)21(28)25-16-6-4-7-17(14-16)26-22(29)20-8-5-12-32-20/h4-10,12-14H,2-3,11H2,1H3,(H,25,28)(H,26,29)
InChIKeyCSGNZIBOTAHNCW-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.65
Rot. Bonds7

About 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide

2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide (PubChem CID 31520702) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
PubChem CID31520702
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cc2C1=O
InChIInChI=1S/C24H21N3O4S/c1-2-3-11-27-23(30)18-10-9-15(13-19(18)24(27)31)21(28)25-16-6-4-7-17(14-16)26-22(29)20-8-5-12-32-20/h4-10,12-14H,2-3,11H2,1H3,(H,25,28)(H,26,29)
InChIKeyCSGNZIBOTAHNCW-UHFFFAOYSA-N
XLogP4.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 55643230
2-butyl-1,3-dioxo-N-[4-(phenylsulfamoyl)phenyl]isoindole-5-carboxamide
CID 24638088
2-butyl-1,3-dioxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 5135886
2-butyl-1,3-dioxo-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)isoindole-5-carboxamide
CID 52719410
N-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]thiophene-2-carboxamide
CID 19318838
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
N-(4-amino-3,5-dichlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 27160971
N-(4-acetamido-3-chlorophenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 25469263
2-butyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 38680986

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide?
The IUPAC name of 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide (CID 31520702) is 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide?
The canonical SMILES for 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(NC(=O)c4cccs4)c3)cc2C1=O.
What is the InChIKey of 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide?
The InChIKey is CSGNZIBOTAHNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-2-3-11-27-23(30)18-10-9-15(13-19(18)24(27)31)21(28)25-16-6-4-7-17(14-16)26-22(29)20-8-5-12-32-20/h4-10,12-14H,2-3,11H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide?
2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dioxo-N-[3-(thiophene-2-carbonylamino)phenyl]isoindole-5-carboxamide is sourced from PubChem (CID 31520702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).