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

C13H17N3O4S2 — CID 11617120

IUPACN-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCCc1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O
InChIInChI=1S/C12H13N3OS.CH4O3S/c1-2-7-4-3-5-9-8(7)6-10(17-9)11(16)15-12(13)14;1-5(2,3)4/h3-6H,2H2,1H3,(H4,13,14,15,16);1H3,(H,2,3,4)
InChIKeyXBRXFDQIRURWPX-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.38
Rot. Bonds2

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

N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11617120) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11617120
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC NameN-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCCc1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O
InChIInChI=1S/C12H13N3OS.CH4O3S/c1-2-7-4-3-5-9-8(7)6-10(17-9)11(16)15-12(13)14;1-5(2,3)4/h3-6H,2H2,1H3,(H4,13,14,15,16);1H3,(H,2,3,4)
InChIKeyXBRXFDQIRURWPX-UHFFFAOYSA-N
XLogP1.38
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.38
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-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11617120) is N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid is CCc1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O.
What is the InChIKey of N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is XBRXFDQIRURWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS.CH4O3S/c1-2-7-4-3-5-9-8(7)6-10(17-9)11(16)15-12(13)14;1-5(2,3)4/h3-6H,2H2,1H3,(H4,13,14,15,16);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 343.43 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-ethyl-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11617120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).