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

C17H16FN3O4S2 — CID 11560572

IUPACN-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1
InChIInChI=1S/C16H12FN3OS.CH4O3S/c17-10-6-4-9(5-7-10)11-2-1-3-13-12(11)8-14(22-13)15(21)20-16(18)19;1-5(2,3)4/h1-8H,(H4,18,19,20,21);1H3,(H,2,3,4)
InChIKeyUXWQXYLLWJRAGL-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.62
Rot. Bonds2

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

N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11560572) has the molecular formula C17H16FN3O4S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11560572
Molecular FormulaC17H16FN3O4S2
Molecular Weight409.46 g/mol
Exact Mass409.06
IUPAC NameN-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1
InChIInChI=1S/C16H12FN3OS.CH4O3S/c17-10-6-4-9(5-7-10)11-2-1-3-13-12(11)8-14(22-13)15(21)20-16(18)19;1-5(2,3)4/h1-8H,(H4,18,19,20,21);1H3,(H,2,3,4)
InChIKeyUXWQXYLLWJRAGL-UHFFFAOYSA-N
XLogP2.62
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.62
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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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
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
N-(diaminomethylidene)-4-iodo-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11676562
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
CID 11719549
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-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11560572) is N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)cc3)cccc2s1.
What is the InChIKey of N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is UXWQXYLLWJRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3OS.CH4O3S/c17-10-6-4-9(5-7-10)11-2-1-3-13-12(11)8-14(22-13)15(21)20-16(18)19;1-5(2,3)4/h1-8H,(H4,18,19,20,21);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 409.46 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(4-fluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11560572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).