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

C12H12N4O4S2 — CID 11515636

IUPAC4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.N#Cc1cccc2sc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C11H8N4OS.CH4O3S/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14;1-5(2,3)4/h1-4H,(H4,13,14,15,16);1H3,(H,2,3,4)
InChIKeyKOLQULVVHOAMCW-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.69
Rot. Bonds1

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

4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11515636) has the molecular formula C12H12N4O4S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11515636
Molecular FormulaC12H12N4O4S2
Molecular Weight340.39 g/mol
Exact Mass340.03
IUPAC Name4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.N#Cc1cccc2sc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C11H8N4OS.CH4O3S/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14;1-5(2,3)4/h1-4H,(H4,13,14,15,16);1H3,(H,2,3,4)
InChIKeyKOLQULVVHOAMCW-UHFFFAOYSA-N
XLogP0.69
TPSA159.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11515636) is 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.N#Cc1cccc2sc(C(=O)N=C(N)N)cc12.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is KOLQULVVHOAMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS.CH4O3S/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14;1-5(2,3)4/h1-4H,(H4,13,14,15,16);1H3,(H,2,3,4).
What are the key properties of 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 340.39 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).