5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one

C14H11N7OS — CID 144893569

IUPAC5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESNSc1nccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1
InChIInChI=1S/C14H11N7OS/c15-23-14-11(12-18-20-21-19-12)9(3-4-16-14)7-1-2-10-8(5-7)6-17-13(10)22/h1-5H,6,15H2,(H,17,22)(H,18,19,20,21)
InChIKeyZTVQULVQTGNEPK-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.14
Rot. Bonds3

About 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one

5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one (PubChem CID 144893569) has the molecular formula C14H11N7OS and a molecular weight of 325.36 g/mol. Its IUPAC name is 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
PubChem CID144893569
Molecular FormulaC14H11N7OS
Molecular Weight325.36 g/mol
Exact Mass325.07
IUPAC Name5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
SMILESNSc1nccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1
InChIInChI=1S/C14H11N7OS/c15-23-14-11(12-18-20-21-19-12)9(3-4-16-14)7-1-2-10-8(5-7)6-17-13(10)22/h1-5H,6,15H2,(H,17,22)(H,18,19,20,21)
InChIKeyZTVQULVQTGNEPK-UHFFFAOYSA-N
XLogP1.14
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

4-(2-Sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzamide
CID 118256777
N-Cyclopropyl-4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzamide
CID 118257239
4-(1-oxoisoindolin-5-yl)-3-(1H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118265338
N-[(Pyridin-3-yl)methyl]-4-(2H-tetrazol-5-yl)benzamide
CID 23541030
4-(2-oxo-1,3-dihydroindol-5-yl)-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118266590
3-[2-sulfamoyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 118266593
5-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one
CID 122694151
N,N'-diamino-2-aminosulfanyl-4-(1-oxo-2,3-dihydroisoindol-5-yl)pyridine-3-carboximidamide
CID 144893406
4-(1-oxo-2,3-dihydroisoindol-5-yl)-3-(2H-tetrazol-5-yl)pyridine-2-sulfinamide
CID 144893655
N-cyclopropyl-4-[2-sulfinamoyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzamide
CID 144893749
isoquinolin-7-yl-[3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 146108181
2-methyl-5-{4-[2-methyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl}-1-isoindolinone
CID 155911801

Frequently Asked Questions

What is the IUPAC name of 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one (CID 144893569) is 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one is NSc1nccc(-c2ccc3c(c2)CNC3=O)c1-c1nn[nH]n1.
What is the InChIKey of 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
The InChIKey is ZTVQULVQTGNEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7OS/c15-23-14-11(12-18-20-21-19-12)9(3-4-16-14)7-1-2-10-8(5-7)6-17-13(10)22/h1-5H,6,15H2,(H,17,22)(H,18,19,20,21).
What are the key properties of 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one?
5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one has a molecular weight of 325.36 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-aminosulfanyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 144893569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).