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

C11H12ClN3O4S2 — CID 11688867

IUPAC4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C10H8ClN3OS.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)
InChIKeyFCDBOCYORVYTFG-UHFFFAOYSA-N
MW349.82 g/mol
LogP1.47
Rot. Bonds1

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

4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11688867) has the molecular formula C11H12ClN3O4S2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11688867
Molecular FormulaC11H12ClN3O4S2
Molecular Weight349.82 g/mol
Exact Mass349.00
IUPAC Name4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(Cl)cccc2s1
InChIInChI=1S/C10H8ClN3OS.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)
InChIKeyFCDBOCYORVYTFG-UHFFFAOYSA-N
XLogP1.47
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 51.47
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 4-chloro-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 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11688867) is 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(Cl)cccc2s1.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is FCDBOCYORVYTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3OS.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-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 349.82 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11688867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).