4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid

C25H19N3O5S2 — CID 73297032

IUPAC4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(C(=O)O)cc5)c4)s3)ccc2C1=O
InChIInChI=1S/C25H19N3O5S2/c1-28-14-18-10-16(4-7-21(18)24(28)29)22-8-9-23(34-22)17-11-19(13-26-12-17)27-35(32,33)20-5-2-15(3-6-20)25(30)31/h2-13,27H,14H2,1H3,(H,30,31)
InChIKeyYUPUGDKVARYXQW-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.56
Rot. Bonds6

About 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid

4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid (PubChem CID 73297032) has the molecular formula C25H19N3O5S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid
PubChem CID73297032
Molecular FormulaC25H19N3O5S2
Molecular Weight505.58 g/mol
Exact Mass505.08
IUPAC Name4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(C(=O)O)cc5)c4)s3)ccc2C1=O
InChIInChI=1S/C25H19N3O5S2/c1-28-14-18-10-16(4-7-21(18)24(28)29)22-8-9-23(34-22)17-11-19(13-26-12-17)27-35(32,33)20-5-2-15(3-6-20)25(30)31/h2-13,27H,14H2,1H3,(H,30,31)
InChIKeyYUPUGDKVARYXQW-UHFFFAOYSA-N
XLogP4.56
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid (CID 73297032) is 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid is CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(C(=O)O)cc5)c4)s3)ccc2C1=O.
What is the InChIKey of 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid?
The InChIKey is YUPUGDKVARYXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S2/c1-28-14-18-10-16(4-7-21(18)24(28)29)22-8-9-23(34-22)17-11-19(13-26-12-17)27-35(32,33)20-5-2-15(3-6-20)25(30)31/h2-13,27H,14H2,1H3,(H,30,31).
What are the key properties of 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid?
4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid has a molecular weight of 505.58 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 73297032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).