2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

C20H20N6O2S2 — CID 73369329

IUPAC2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cc(C)nc(SCC2CC(=O)C3C(=O)N(c4nc5ccccc5s4)NC3N2)n1
InChIInChI=1S/C20H20N6O2S2/c1-10-7-11(2)22-19(21-10)29-9-12-8-14(27)16-17(23-12)25-26(18(16)28)20-24-13-5-3-4-6-15(13)30-20/h3-7,12,16-17,23,25H,8-9H2,1-2H3
InChIKeyYVWOPOAPZJGWLR-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.22
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione

2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (PubChem CID 73369329) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
PubChem CID73369329
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione
SMILESCc1cc(C)nc(SCC2CC(=O)C3C(=O)N(c4nc5ccccc5s4)NC3N2)n1
InChIInChI=1S/C20H20N6O2S2/c1-10-7-11(2)22-19(21-10)29-9-12-8-14(27)16-17(23-12)25-26(18(16)28)20-24-13-5-3-4-6-15(13)30-20/h3-7,12,16-17,23,25H,8-9H2,1-2H3
InChIKeyYVWOPOAPZJGWLR-UHFFFAOYSA-N
XLogP2.22
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione (CID 73369329) is 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is Cc1cc(C)nc(SCC2CC(=O)C3C(=O)N(c4nc5ccccc5s4)NC3N2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
The InChIKey is YVWOPOAPZJGWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-10-7-11(2)22-19(21-10)29-9-12-8-14(27)16-17(23-12)25-26(18(16)28)20-24-13-5-3-4-6-15(13)30-20/h3-7,12,16-17,23,25H,8-9H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione?
2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione has a molecular weight of 440.55 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,3a,5,6,7,7a-hexahydropyrazolo[3,4-b]pyridine-3,4-dione is sourced from PubChem (CID 73369329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).