2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid

C20H13N3O4S — CID 140515699

IUPAC2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccnc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H13N3O4S/c24-18-13-4-1-2-5-14(13)19(25)23(18)16-10-12(7-9-21-16)11-28-17-15(20(26)27)6-3-8-22-17/h1-10H,11H2,(H,26,27)
InChIKeyWLGSDSAYBBQDND-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.27
Rot. Bonds5

About 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 140515699) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID140515699
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC Name2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1SCc1ccnc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C20H13N3O4S/c24-18-13-4-1-2-5-14(13)19(25)23(18)16-10-12(7-9-21-16)11-28-17-15(20(26)27)6-3-8-22-17/h1-10H,11H2,(H,26,27)
InChIKeyWLGSDSAYBBQDND-UHFFFAOYSA-N
XLogP3.27
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid (CID 140515699) is 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1SCc1ccnc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is WLGSDSAYBBQDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O4S/c24-18-13-4-1-2-5-14(13)19(25)23(18)16-10-12(7-9-21-16)11-28-17-15(20(26)27)6-3-8-22-17/h1-10H,11H2,(H,26,27).
What are the key properties of 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid?
2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 391.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxoisoindol-2-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 140515699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).