(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione

C23H26N2O5S2 — CID 91566754

IUPAC(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H26N2O5S2/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(27)16(19(23)28)20-24-21-18(32(29,30)25-20)13(11-26)12-31-21/h5-8,12,16,26H,9-11H2,1-4H3,(H,24,25)/t16?,23-/m1/s1
InChIKeyFLDYWSSEGTXTJI-IJBYHRAESA-N
MW474.60 g/mol
LogP3.92
Rot. Bonds4

About (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione

(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione (PubChem CID 91566754) has the molecular formula C23H26N2O5S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione.

Molecular Properties

Compound Name(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
PubChem CID91566754
Molecular FormulaC23H26N2O5S2
Molecular Weight474.60 g/mol
Exact Mass474.13
IUPAC Name(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
SMILESCC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H26N2O5S2/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(27)16(19(23)28)20-24-21-18(32(29,30)25-20)13(11-26)12-31-21/h5-8,12,16,26H,9-11H2,1-4H3,(H,24,25)/t16?,23-/m1/s1
InChIKeyFLDYWSSEGTXTJI-IJBYHRAESA-N
XLogP3.92
TPSA112.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione?
The IUPAC name of (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione (CID 91566754) is (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione.
What is the SMILES notation for (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione?
The canonical SMILES for (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione is CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)C(=O)c2ccccc21.
What is the InChIKey of (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione?
The InChIKey is FLDYWSSEGTXTJI-IJBYHRAESA-N. The full InChI is InChI=1S/C23H26N2O5S2/c1-22(2,3)9-10-23(4)15-8-6-5-7-14(15)17(27)16(19(23)28)20-24-21-18(32(29,30)25-20)13(11-26)12-31-21/h5-8,12,16,26H,9-11H2,1-4H3,(H,24,25)/t16?,23-/m1/s1.
What are the key properties of (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione?
(4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione has a molecular weight of 474.60 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,3-dimethylbutyl)-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione is sourced from PubChem (CID 91566754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).