N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid

C11H13N3O4S2 — CID 11558718

IUPACN-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C10H9N3OS.CH4O3S/c11-10(12)13-9(14)8-5-6-3-1-2-4-7(6)15-8;1-5(2,3)4/h1-5H,(H4,11,12,13,14);1H3,(H,2,3,4)
InChIKeyNPVYPFXUAPPENO-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.82
Rot. Bonds1

About N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11558718) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11558718
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC NameN-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2ccccc2s1
InChIInChI=1S/C10H9N3OS.CH4O3S/c11-10(12)13-9(14)8-5-6-3-1-2-4-7(6)15-8;1-5(2,3)4/h1-5H,(H4,11,12,13,14);1H3,(H,2,3,4)
InChIKeyNPVYPFXUAPPENO-UHFFFAOYSA-N
XLogP0.82
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid 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 N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11558718) is N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2ccccc2s1.
What is the InChIKey of N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is NPVYPFXUAPPENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS.CH4O3S/c11-10(12)13-9(14)8-5-6-3-1-2-4-7(6)15-8;1-5(2,3)4/h1-5H,(H4,11,12,13,14);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 315.38 g/mol, XLogP of 0.82, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11558718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).