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

C22H25N3O4S2 — CID 135903308

IUPAC(1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C22H25N3O4S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-24-21-18(31(28,29)25-20)13(10-23)11-30-21/h4-7,11-12,26H,8-10,23H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyOGLONVFZEYZZKW-JOCHJYFZSA-N
MW459.59 g/mol
LogP3.97
Rot. Bonds5

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

(1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one (PubChem CID 135903308) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one.

Molecular Properties

Compound Name(1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
PubChem CID135903308
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name(1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN)csc3N2)=C(O)c2ccccc21
InChIInChI=1S/C22H25N3O4S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-24-21-18(31(28,29)25-20)13(10-23)11-30-21/h4-7,11-12,26H,8-10,23H2,1-3H3,(H,24,25)/t22-/m1/s1
InChIKeyOGLONVFZEYZZKW-JOCHJYFZSA-N
XLogP3.97
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-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)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The IUPAC name of (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one (CID 135903308) is (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one.
What is the SMILES notation for (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The canonical SMILES for (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one is CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CN)csc3N2)=C(O)c2ccccc21.
What is the InChIKey of (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
The InChIKey is OGLONVFZEYZZKW-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-12(2)8-9-22(3)15-7-5-4-6-14(15)17(26)16(19(22)27)20-24-21-18(31(28,29)25-20)13(10-23)11-30-21/h4-7,11-12,26H,8-10,23H2,1-3H3,(H,24,25)/t22-/m1/s1.
What are the key properties of (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one?
(1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one has a molecular weight of 459.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-hydroxy-1-methyl-1-(3-methylbutyl)naphthalen-2-one is sourced from PubChem (CID 135903308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).