N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

C15H13N7O2S — CID 57233075

IUPACN-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1nc2ncnc(N)c2[nH]1
InChIInChI=1S/C15H13N7O2S/c1-22-10(11(23)7-4-2-3-5-8(7)25-22)14(24)21-15-19-9-12(16)17-6-18-13(9)20-15/h2-6,10H,1H3,(H4,16,17,18,19,20,21,24)
InChIKeyFZTNXQKSEPTOOB-UHFFFAOYSA-N
MW355.38 g/mol
LogP1.08
Rot. Bonds2

About N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 57233075) has the molecular formula C15H13N7O2S and a molecular weight of 355.38 g/mol. Its IUPAC name is N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID57233075
Molecular FormulaC15H13N7O2S
Molecular Weight355.38 g/mol
Exact Mass355.09
IUPAC NameN-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCN1Sc2ccccc2C(=O)C1C(=O)Nc1nc2ncnc(N)c2[nH]1
InChIInChI=1S/C15H13N7O2S/c1-22-10(11(23)7-4-2-3-5-8(7)25-22)14(24)21-15-19-9-12(16)17-6-18-13(9)20-15/h2-6,10H,1H3,(H4,16,17,18,19,20,21,24)
InChIKeyFZTNXQKSEPTOOB-UHFFFAOYSA-N
XLogP1.08
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 57233075) is N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is CN1Sc2ccccc2C(=O)C1C(=O)Nc1nc2ncnc(N)c2[nH]1.
What is the InChIKey of N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is FZTNXQKSEPTOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O2S/c1-22-10(11(23)7-4-2-3-5-8(7)25-22)14(24)21-15-19-9-12(16)17-6-18-13(9)20-15/h2-6,10H,1H3,(H4,16,17,18,19,20,21,24).
What are the key properties of N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-7H-purin-8-yl)-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 57233075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).