5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide

C25H16ClN3O3S — CID 20824129

IUPAC5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(-c3ccccn3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C25H16ClN3O3S/c26-21-11-10-20(33-21)23(30)28-19-9-4-7-17-22(19)25(32)29(24(17)31)14-15-5-3-6-16(13-15)18-8-1-2-12-27-18/h1-13H,14H2,(H,28,30)
InChIKeyDRXCKLXWAWRUQE-UHFFFAOYSA-N
MW473.94 g/mol
LogP5.51
Rot. Bonds5

About 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide

5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide (PubChem CID 20824129) has the molecular formula C25H16ClN3O3S and a molecular weight of 473.94 g/mol. Its IUPAC name is 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
PubChem CID20824129
Molecular FormulaC25H16ClN3O3S
Molecular Weight473.94 g/mol
Exact Mass473.06
IUPAC Name5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc2c1C(=O)N(Cc1cccc(-c3ccccn3)c1)C2=O)c1ccc(Cl)s1
InChIInChI=1S/C25H16ClN3O3S/c26-21-11-10-20(33-21)23(30)28-19-9-4-7-17-22(19)25(32)29(24(17)31)14-15-5-3-6-16(13-15)18-8-1-2-12-27-18/h1-13H,14H2,(H,28,30)
InChIKeyDRXCKLXWAWRUQE-UHFFFAOYSA-N
XLogP5.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.94
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2-[(4-methylphenyl)methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 143585294
N-[2-[[3-[(2Z)-2-amino-2-hydroxyiminoethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide
CID 20824178
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824139
5-chloro-N-[1,3-dioxo-2-[[3-[(pyrrolidin-1-ylamino)methyl]phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide;hydrochloride
CID 158307621
5-chloro-N-(3-pyridin-2-ylphenyl)thiophene-2-carboxamide
CID 142392244
5-chloro-N-[1,3-dioxo-2-[[3-(7H-purin-8-ylmethoxy)phenyl]methyl]isoindol-4-yl]thiophene-2-carboxamide
CID 20824137
5-chloro-N-[1-hydroxy-3-oxo-2-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-1H-isoindol-4-yl]thiophene-2-carboxamide
CID 20824141
5-chloro-N-[2-[2-(3-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337106
5-chloro-N-[2-[[3-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159655244
5-chloro-N-[2-[2-(4-cyanophenyl)ethyl]-1,3-dioxoisoindol-4-yl]thiophene-2-carboxamide
CID 22337016
5-chloro-N-[6-[(3-iodophenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]thiophene-2-carboxamide
CID 58137705
N-[2-(4-amino-4-iminobutyl)-1,3-dioxoisoindol-4-yl]-5-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162088898

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide (CID 20824129) is 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide is O=C(Nc1cccc2c1C(=O)N(Cc1cccc(-c3ccccn3)c1)C2=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
The InChIKey is DRXCKLXWAWRUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O3S/c26-21-11-10-20(33-21)23(30)28-19-9-4-7-17-22(19)25(32)29(24(17)31)14-15-5-3-6-16(13-15)18-8-1-2-12-27-18/h1-13H,14H2,(H,28,30).
What are the key properties of 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide?
5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1,3-dioxo-2-[(3-pyridin-2-ylphenyl)methyl]isoindol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 20824129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).