(4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione

C25H29N3O3S — CID 90717912

IUPAC(4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
SMILESC=S1(=O)N=C(C2C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C2=O)Nc2ccc(N)cc21
InChIInChI=1S/C25H29N3O3S/c1-24(2,3)12-13-25(4)17-9-7-6-8-16(17)21(29)20(22(25)30)23-27-18-11-10-15(26)14-19(18)32(5,31)28-23/h6-11,14,20H,5,12-13,26H2,1-4H3,(H,27,28,31)/t20?,25-,32?/m1/s1
InChIKeyPVULTPROVRGJLJ-DZRWQZIXSA-N
MW451.59 g/mol
LogP4.25
Rot. Bonds3

About (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione

(4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione (PubChem CID 90717912) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione.

Molecular Properties

Compound Name(4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
PubChem CID90717912
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione
SMILESC=S1(=O)N=C(C2C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C2=O)Nc2ccc(N)cc21
InChIInChI=1S/C25H29N3O3S/c1-24(2,3)12-13-25(4)17-9-7-6-8-16(17)21(29)20(22(25)30)23-27-18-11-10-15(26)14-19(18)32(5,31)28-23/h6-11,14,20H,5,12-13,26H2,1-4H3,(H,27,28,31)/t20?,25-,32?/m1/s1
InChIKeyPVULTPROVRGJLJ-DZRWQZIXSA-N
XLogP4.25
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(4-methyl-1,3-dioxo-4-prop-2-enylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
CID 91245355
N-[3-[4-(2-cyclopentylethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90811937
N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide
CID 11855096
2-[[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]acetamide
CID 11365016
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11154481
2-(7-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11396535
benzyl-[[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]carbamic acid
CID 91457025
N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide
CID 11853314
N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 11168747
3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide
CID 11433110
2-[7-[ethoxy(methyl)phosphoryl]oxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-dipropylnaphthalene-1,3-dione
CID 91370280
N-[3-[4-methyl-4-(4-methylidenehex-2-enyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91301994

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?
The IUPAC name of (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione (CID 90717912) is (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione.
What is the SMILES notation for (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?
The canonical SMILES for (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione is C=S1(=O)N=C(C2C(=O)c3ccccc3[C@@](C)(CCC(C)(C)C)C2=O)Nc2ccc(N)cc21.
What is the InChIKey of (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?
The InChIKey is PVULTPROVRGJLJ-DZRWQZIXSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-24(2,3)12-13-25(4)17-9-7-6-8-16(17)21(29)20(22(25)30)23-27-18-11-10-15(26)14-19(18)32(5,31)28-23/h6-11,14,20H,5,12-13,26H2,1-4H3,(H,27,28,31)/t20?,25-,32?/m1/s1.
What are the key properties of (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione?
(4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione has a molecular weight of 451.59 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(7-amino-1-methylidene-1-oxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3,3-dimethylbutyl)-4-methylnaphthalene-1,3-dione is sourced from PubChem (CID 90717912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).