Skip to content

(1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one

C22H24N2O5S2 — CID 135903315

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C22H24N2O5S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-23-21-18(31(28,29)24-20)13(10-25)11-30-21/h4-7,11-12,25-26H,8-10H2,1-3H3,(H,23,24)/t22-/m1/s1
InChIKeyRMXIUAMRPLAGFQ-JOCHJYFZSA-N
MW460.58 g/mol
LogP4.00
Rot. Bonds5

About (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one

(1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one (PubChem CID 135903315) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one.

Molecular Properties

Compound Name(1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one
PubChem CID135903315
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name(1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C22H24N2O5S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-23-21-18(31(28,29)24-20)13(10-25)11-30-21/h4-7,11-12,25-26H,8-10H2,1-3H3,(H,23,24)/t22-/m1/s1
InChIKeyRMXIUAMRPLAGFQ-JOCHJYFZSA-N
XLogP4.00
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one 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 (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The IUPAC name of (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one (CID 135903315) is (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one.
What is the SMILES notation for (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The canonical SMILES for (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one is CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CO)csc3N2)=C(O)c2ccccc21.
What is the InChIKey of (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The InChIKey is RMXIUAMRPLAGFQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-23-21-18(31(28,29)24-20)13(10-25)11-30-21/h4-7,11-12,25-26H,8-10H2,1-3H3,(H,23,24)/t22-/m1/s1.
What are the key properties of (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
(1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one has a molecular weight of 460.58 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-hydroxy-3-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-1-methyl-1-(3-methylbutyl)naphthalen-2-one is sourced from PubChem (CID 135903315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.