5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid

C17H12N2O3S2 — CID 123859683

IUPAC5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid
SMILESO=C1NCc2cc(-c3ccc(-c4cncc(S(=O)O)c4)s3)ccc21
InChIInChI=1S/C17H12N2O3S2/c20-17-14-2-1-10(5-11(14)8-19-17)15-3-4-16(23-15)12-6-13(24(21)22)9-18-7-12/h1-7,9H,8H2,(H,19,20)(H,21,22)
InChIKeyALDQUYVMWUTUKI-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.30
Rot. Bonds3

About 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid

5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid (PubChem CID 123859683) has the molecular formula C17H12N2O3S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid.

Molecular Properties

Compound Name5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid
PubChem CID123859683
Molecular FormulaC17H12N2O3S2
Molecular Weight356.43 g/mol
Exact Mass356.03
IUPAC Name5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid
SMILESO=C1NCc2cc(-c3ccc(-c4cncc(S(=O)O)c4)s3)ccc21
InChIInChI=1S/C17H12N2O3S2/c20-17-14-2-1-10(5-11(14)8-19-17)15-3-4-16(23-15)12-6-13(24(21)22)9-18-7-12/h1-7,9H,8H2,(H,19,20)(H,21,22)
InChIKeyALDQUYVMWUTUKI-UHFFFAOYSA-N
XLogP3.30
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid?
The IUPAC name of 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid (CID 123859683) is 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid.
What is the SMILES notation for 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid?
The canonical SMILES for 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid is O=C1NCc2cc(-c3ccc(-c4cncc(S(=O)O)c4)s3)ccc21.
What is the InChIKey of 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid?
The InChIKey is ALDQUYVMWUTUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S2/c20-17-14-2-1-10(5-11(14)8-19-17)15-3-4-16(23-15)12-6-13(24(21)22)9-18-7-12/h1-7,9H,8H2,(H,19,20)(H,21,22).
What are the key properties of 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid?
5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid has a molecular weight of 356.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-oxo-2,3-dihydroisoindol-5-yl)thiophen-2-yl]pyridine-3-sulfinic acid is sourced from PubChem (CID 123859683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).