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

C22H25N3O4S2 — CID 91050446

IUPAC(4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
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/h4-7,11-12,16H,8-10,23H2,1-3H3,(H,24,25)/t16?,22-/m1/s1
InChIKeyJXJLMZMFNJUNSR-VXNXSFHZSA-N
MW459.59 g/mol
LogP3.50
Rot. Bonds5

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

(4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (PubChem CID 91050446) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.

Molecular Properties

Compound Name(4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
PubChem CID91050446
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name(4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
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/h4-7,11-12,16H,8-10,23H2,1-3H3,(H,24,25)/t16?,22-/m1/s1
InChIKeyJXJLMZMFNJUNSR-VXNXSFHZSA-N
XLogP3.50
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione with MolForge

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Related Compounds

N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide
CID 11410672
(4R)-4-(3,3-dimethylbutyl)-2-[7-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
CID 90771147
3-chloro-N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]propane-1-sulfonamide
CID 90787110
N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 90850280
N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-4-methyl-1,1-dioxothieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]-N-methylmethanesulfonamide
CID 90996822
4,4-dibutyl-2-[7-(hydroxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
CID 91065093
(4R)-4-(3,3-dimethylbutyl)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methylnaphthalene-1,3-dione
CID 91075603
(4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
CID 91077099
4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]naphthalene-1,3-dione
CID 91116585
benzyl N-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamate
CID 91145308
(4R)-2-[7-(azidomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
CID 91171405
(4R)-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione
CID 91308967

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The IUPAC name of (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione (CID 91050446) is (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione.
What is the SMILES notation for (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The canonical SMILES for (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione 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 (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
The InChIKey is JXJLMZMFNJUNSR-VXNXSFHZSA-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/h4-7,11-12,16H,8-10,23H2,1-3H3,(H,24,25)/t16?,22-/m1/s1.
What are the key properties of (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione?
(4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione has a molecular weight of 459.59 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[7-(aminomethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-4-methyl-4-(3-methylbutyl)naphthalene-1,3-dione is sourced from PubChem (CID 91050446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).