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

C11H12BrN3O4S2 — CID 11610894

IUPAC4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(Br)cccc2s1
InChIInChI=1S/C10H8BrN3OS.CH4O3S/c11-6-2-1-3-7-5(6)4-8(16-7)9(15)14-10(12)13;1-5(2,3)4/h1-4H,(H4,12,13,14,15);1H3,(H,2,3,4)
InChIKeyMUMWGVALJOLWNI-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.58
Rot. Bonds1

About 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid

4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11610894) has the molecular formula C11H12BrN3O4S2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11610894
Molecular FormulaC11H12BrN3O4S2
Molecular Weight394.27 g/mol
Exact Mass392.95
IUPAC Name4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(Br)cccc2s1
InChIInChI=1S/C10H8BrN3OS.CH4O3S/c11-6-2-1-3-7-5(6)4-8(16-7)9(15)14-10(12)13;1-5(2,3)4/h1-4H,(H4,12,13,14,15);1H3,(H,2,3,4)
InChIKeyMUMWGVALJOLWNI-UHFFFAOYSA-N
XLogP1.58
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11610894) is 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(Br)cccc2s1.
What is the InChIKey of 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is MUMWGVALJOLWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3OS.CH4O3S/c11-6-2-1-3-7-5(6)4-8(16-7)9(15)14-10(12)13;1-5(2,3)4/h1-4H,(H4,12,13,14,15);1H3,(H,2,3,4).
What are the key properties of 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 394.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11610894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).