4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile

C17H17N3O3S — CID 91413222

IUPAC4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1ccc2ccc(N3C=C(O)NS3(=O)=O)cc2c1
InChIInChI=1S/C17H17N3O3S/c1-12(10-18)2-3-13-4-5-14-6-7-16(9-15(14)8-13)20-11-17(21)19-24(20,22)23/h4-9,11-12,19,21H,2-3H2,1H3
InChIKeyZFPBTRWFFFEIND-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.94
Rot. Bonds4

About 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile

4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile (PubChem CID 91413222) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile.

Molecular Properties

Compound Name4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
PubChem CID91413222
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
SMILESCC(C#N)CCc1ccc2ccc(N3C=C(O)NS3(=O)=O)cc2c1
InChIInChI=1S/C17H17N3O3S/c1-12(10-18)2-3-13-4-5-14-6-7-16(9-15(14)8-13)20-11-17(21)19-24(20,22)23/h4-9,11-12,19,21H,2-3H2,1H3
InChIKeyZFPBTRWFFFEIND-UHFFFAOYSA-N
XLogP2.94
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile?
The IUPAC name of 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile (CID 91413222) is 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile.
What is the SMILES notation for 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile?
The canonical SMILES for 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile is CC(C#N)CCc1ccc2ccc(N3C=C(O)NS3(=O)=O)cc2c1.
What is the InChIKey of 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile?
The InChIKey is ZFPBTRWFFFEIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-12(10-18)2-3-13-4-5-14-6-7-16(9-15(14)8-13)20-11-17(21)19-24(20,22)23/h4-9,11-12,19,21H,2-3H2,1H3.
What are the key properties of 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile?
4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile has a molecular weight of 343.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile is sourced from PubChem (CID 91413222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).