N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide

C12H14N2O3S — CID 54435777

IUPACN'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide
SMILESCOc1cc2sc(C(N)=NO)c(C)c2cc1OC
InChIInChI=1S/C12H14N2O3S/c1-6-7-4-8(16-2)9(17-3)5-10(7)18-11(6)12(13)14-15/h4-5,15H,1-3H3,(H2,13,14)
InChIKeyWKPYKIRCXTYBEI-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.32
Rot. Bonds3

About N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide

N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide (PubChem CID 54435777) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide
PubChem CID54435777
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide
SMILESCOc1cc2sc(C(N)=NO)c(C)c2cc1OC
InChIInChI=1S/C12H14N2O3S/c1-6-7-4-8(16-2)9(17-3)5-10(7)18-11(6)12(13)14-15/h4-5,15H,1-3H3,(H2,13,14)
InChIKeyWKPYKIRCXTYBEI-UHFFFAOYSA-N
XLogP2.32
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide?
The IUPAC name of N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide (CID 54435777) is N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide?
The canonical SMILES for N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide is COc1cc2sc(C(N)=NO)c(C)c2cc1OC.
What is the InChIKey of N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide?
The InChIKey is WKPYKIRCXTYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-6-7-4-8(16-2)9(17-3)5-10(7)18-11(6)12(13)14-15/h4-5,15H,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide?
N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide has a molecular weight of 266.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5,6-dimethoxy-3-methyl-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 54435777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).