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

C11H12IN3O4S2 — CID 11676562

IUPACN-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(I)cccc2s1
InChIInChI=1S/C10H8IN3OS.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)
InChIKeyQPYXRHOYCAZPMH-UHFFFAOYSA-N
MW441.27 g/mol
LogP1.42
Rot. Bonds1

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

N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11676562) has the molecular formula C11H12IN3O4S2 and a molecular weight of 441.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11676562
Molecular FormulaC11H12IN3O4S2
Molecular Weight441.27 g/mol
Exact Mass440.93
IUPAC NameN-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(I)cccc2s1
InChIInChI=1S/C10H8IN3OS.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)
InChIKeyQPYXRHOYCAZPMH-UHFFFAOYSA-N
XLogP1.42
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 51.42
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11500854
N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11603376
4-bromo-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11610894
N-(diaminomethylidene)-4-ethenyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11617076
N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11617120
N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11631798
4-chloro-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11688867
N-(diaminomethylidene)-4-(3,5-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11495615
N-(diaminomethylidene)-4-(2,3-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11495617
N-(diaminomethylidene)-4-(3-methylphenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11502338
Na+/H+ Exchanger Isoform-1 Inhibitor
CID 11515636
N-(diaminomethylidene)-4-(2-methylphenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11545925

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11676562) is N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(I)cccc2s1.
What is the InChIKey of N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is QPYXRHOYCAZPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IN3OS.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 N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 441.27 g/mol, XLogP of 1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11676562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).