4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid

C17H15ClFN3O4S2 — CID 11640818

IUPAC4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)c(Cl)c3)cccc2s1
InChIInChI=1S/C16H11ClFN3OS.CH4O3S/c17-11-6-8(4-5-12(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)
InChIKeyMDFOUBOXXTXZKK-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.28
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid

4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11640818) has the molecular formula C17H15ClFN3O4S2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11640818
Molecular FormulaC17H15ClFN3O4S2
Molecular Weight443.91 g/mol
Exact Mass443.02
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)c(Cl)c3)cccc2s1
InChIInChI=1S/C16H11ClFN3OS.CH4O3S/c17-11-6-8(4-5-12(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)
InChIKeyMDFOUBOXXTXZKK-UHFFFAOYSA-N
XLogP3.28
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.28
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-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11640818) is 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(-c3ccc(F)c(Cl)c3)cccc2s1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is MDFOUBOXXTXZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN3OS.CH4O3S/c17-11-6-8(4-5-12(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 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 443.91 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11640818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).