N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide

C13H15N3O3S — CID 19355034

IUPACN-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2C
InChIInChI=1S/C13H15N3O3S/c1-3-8-4-9-7(2)6-20(18,19)11(9)5-10(8)12(17)16-13(14)15/h4-6H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyPAWQJCGKNUBNQZ-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.81
Rot. Bonds2

About N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide

N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide (PubChem CID 19355034) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
PubChem CID19355034
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2C
InChIInChI=1S/C13H15N3O3S/c1-3-8-4-9-7(2)6-20(18,19)11(9)5-10(8)12(17)16-13(14)15/h4-6H,3H2,1-2H3,(H4,14,15,16,17)
InChIKeyPAWQJCGKNUBNQZ-UHFFFAOYSA-N
XLogP0.81
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide (CID 19355034) is N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide is CCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2C.
What is the InChIKey of N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
The InChIKey is PAWQJCGKNUBNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-8-4-9-7(2)6-20(18,19)11(9)5-10(8)12(17)16-13(14)15/h4-6H,3H2,1-2H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide has a molecular weight of 293.35 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 19355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).