N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid

C17H15F2N3O4S2 — CID 11647596

IUPACN-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)c(F)c3)cccc2s1
InChIInChI=1S/C16H11F2N3OS.CH4O3S/c17-11-5-4-8(6-12(11)18)9-2-1-3-13-10(9)7-14(23-13)15(22)21-16(19)20;1-5(2,3)4/h1-7H,(H4,19,20,21,22);1H3,(H,2,3,4)
InChIKeyALVQLULLXWRCLW-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.76
Rot. Bonds2

About N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11647596) has the molecular formula C17H15F2N3O4S2 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11647596
Molecular FormulaC17H15F2N3O4S2
Molecular Weight427.45 g/mol
Exact Mass427.05
IUPAC NameN-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)c(F)c3)cccc2s1
InChIInChI=1S/C16H11F2N3OS.CH4O3S/c17-11-5-4-8(6-12(11)18)9-2-1-3-13-10(9)7-14(23-13)15(22)21-16(19)20;1-5(2,3)4/h1-7H,(H4,19,20,21,22);1H3,(H,2,3,4)
InChIKeyALVQLULLXWRCLW-UHFFFAOYSA-N
XLogP2.76
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.76
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 N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11647596) is N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)c(F)c3)cccc2s1.
What is the InChIKey of N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is ALVQLULLXWRCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3OS.CH4O3S/c17-11-5-4-8(6-12(11)18)9-2-1-3-13-10(9)7-14(23-13)15(22)21-16(19)20;1-5(2,3)4/h1-7H,(H4,19,20,21,22);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 427.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(3,4-difluorophenyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11647596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).