N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide

C11H13N3O4S — CID 10826824

IUPACN-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide
SMILESCOC1CS(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21
InChIInChI=1S/C11H13N3O4S/c1-18-8-5-19(16,17)9-4-6(2-3-7(8)9)10(15)14-11(12)13/h2-4,8H,5H2,1H3,(H4,12,13,14,15)
InChIKeyIYTDXAXRKQSXRA-UHFFFAOYSA-N
MW283.31 g/mol
LogP-0.43
Rot. Bonds2

About N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide

N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide (PubChem CID 10826824) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide
PubChem CID10826824
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide
SMILESCOC1CS(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21
InChIInChI=1S/C11H13N3O4S/c1-18-8-5-19(16,17)9-4-6(2-3-7(8)9)10(15)14-11(12)13/h2-4,8H,5H2,1H3,(H4,12,13,14,15)
InChIKeyIYTDXAXRKQSXRA-UHFFFAOYSA-N
XLogP-0.43
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide (CID 10826824) is N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide is COC1CS(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21.
What is the InChIKey of N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide?
The InChIKey is IYTDXAXRKQSXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-18-8-5-19(16,17)9-4-6(2-3-7(8)9)10(15)14-11(12)13/h2-4,8H,5H2,1H3,(H4,12,13,14,15).
What are the key properties of N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide?
N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide has a molecular weight of 283.31 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 10826824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).