N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate

C22H21N3O7S2 — CID 161344713

IUPACN-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C=CS2(=O)=O.Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2
InChIInChI=1S/C11H11N3O3S.C11H10O4S/c1-6-4-7-2-3-18(16,17)9(7)5-8(6)10(15)14-11(12)13;1-7-5-8-3-4-16(13,14)10(8)6-9(7)11(12)15-2/h2-5H,1H3,(H4,12,13,14,15);3-6H,1-2H3
InChIKeyVNDGWLONGUOWGC-UHFFFAOYSA-N
MW503.56 g/mol
LogP1.71
Rot. Bonds2

About N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate

N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate (PubChem CID 161344713) has the molecular formula C22H21N3O7S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
PubChem CID161344713
Molecular FormulaC22H21N3O7S2
Molecular Weight503.56 g/mol
Exact Mass503.08
IUPAC NameN-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C=CS2(=O)=O.Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2
InChIInChI=1S/C11H11N3O3S.C11H10O4S/c1-6-4-7-2-3-18(16,17)9(7)5-8(6)10(15)14-11(12)13;1-7-5-8-3-4-16(13,14)10(8)6-9(7)11(12)15-2/h2-5H,1H3,(H4,12,13,14,15);3-6H,1-2H3
InChIKeyVNDGWLONGUOWGC-UHFFFAOYSA-N
XLogP1.71
TPSA176.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 19354724
(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
CID 10710078
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-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)-2,2,7-trimethylchromene-6-carboxamide
CID 146032606
N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
CID 10544032
4-chloro-N-(diaminomethylidene)-2-methyl-5-(trifluoromethoxy)benzamide
CID 18925745
methyl 4,6-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-7-carboxylate
CID 19354835
methyl 5-methyl-1,1-dioxo-2,3-dihydro-1,3-benzothiazole-6-carboxylate
CID 19354789

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
The IUPAC name of N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate (CID 161344713) is N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate.
What is the SMILES notation for N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
The canonical SMILES for N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate is COC(=O)c1cc2c(cc1C)C=CS2(=O)=O.Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C=C2.
What is the InChIKey of N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
The InChIKey is VNDGWLONGUOWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S.C11H10O4S/c1-6-4-7-2-3-18(16,17)9(7)5-8(6)10(15)14-11(12)13;1-7-5-8-3-4-16(13,14)10(8)6-9(7)11(12)15-2/h2-5H,1H3,(H4,12,13,14,15);3-6H,1-2H3.
What are the key properties of N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate?
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 161344713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).