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

C13H16N4O4S — CID 57302847

IUPACN-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2NOC
InChIInChI=1S/C13H16N4O4S/c1-3-7-4-9-10(17-21-2)6-22(19,20)11(9)5-8(7)12(18)16-13(14)15/h4-6,17H,3H2,1-2H3,(H4,14,15,16,18)
InChIKeyKIQQEHDDROVNLO-UHFFFAOYSA-N
MW324.36 g/mol
LogP-0.10
Rot. Bonds4

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

N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide (PubChem CID 57302847) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide
PubChem CID57302847
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC NameN-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide
SMILESCCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2NOC
InChIInChI=1S/C13H16N4O4S/c1-3-7-4-9-10(17-21-2)6-22(19,20)11(9)5-8(7)12(18)16-13(14)15/h4-6,17H,3H2,1-2H3,(H4,14,15,16,18)
InChIKeyKIQQEHDDROVNLO-UHFFFAOYSA-N
XLogP-0.10
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.10
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide (CID 57302847) is N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide is CCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2NOC.
What is the InChIKey of N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide?
The InChIKey is KIQQEHDDROVNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-3-7-4-9-10(17-21-2)6-22(19,20)11(9)5-8(7)12(18)16-13(14)15/h4-6,17H,3H2,1-2H3,(H4,14,15,16,18).
What are the key properties of N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide?
N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide has a molecular weight of 324.36 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 57302847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).