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

C12H14N4O4S — CID 10710078

IUPAC(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
SMILESCO/N=C1\CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21
InChIInChI=1S/C12H14N4O4S/c1-6-3-8-9(16-20-2)5-21(18,19)10(8)4-7(6)11(17)15-12(13)14/h3-4H,5H2,1-2H3,(H4,13,14,15,17)/b16-9+
InChIKeyGULFTNWMBQBESD-CXUHLZMHSA-N
MW310.34 g/mol
LogP-0.45
Rot. Bonds2

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

(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide (PubChem CID 10710078) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound Name(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
PubChem CID10710078
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
SMILESCO/N=C1\CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21
InChIInChI=1S/C12H14N4O4S/c1-6-3-8-9(16-20-2)5-21(18,19)10(8)4-7(6)11(17)15-12(13)14/h3-4H,5H2,1-2H3,(H4,13,14,15,17)/b16-9+
InChIKeyGULFTNWMBQBESD-CXUHLZMHSA-N
XLogP-0.45
TPSA137.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.45
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide
CID 10614688
N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide
CID 10782760
N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide
CID 19355164
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-4H-thiochromene-7-carboxamide
CID 19354848
N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
CID 10544032
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 161344713
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 160741449
[[amino-[(2,10-dimethyl-5,5-dioxo-6H-benzo[c]thiochromene-3-carbonyl)amino]methylidene]amino] formate
CID 173224978
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 18976394
methyl 6-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19355146
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 70193102
N-(diaminomethylidene)-5-ethyl-3-(methoxyamino)-1,1-dioxo-1-benzothiophene-6-carboxamide
CID 57302847

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
The IUPAC name of (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide (CID 10710078) is (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide.
What is the SMILES notation for (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
The canonical SMILES for (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide is CO/N=C1\CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21.
What is the InChIKey of (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
The InChIKey is GULFTNWMBQBESD-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-6-3-8-9(16-20-2)5-21(18,19)10(8)4-7(6)11(17)15-12(13)14/h3-4H,5H2,1-2H3,(H4,13,14,15,17)/b16-9+.
What are the key properties of (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide?
(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide has a molecular weight of 310.34 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 10710078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).