N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate

C26H29N3O7S2 — CID 160741449

IUPACN-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O.Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)C=C2
InChIInChI=1S/C13H15N3O3S.C13H14O4S/c1-7-5-9-4-3-8(2)20(18,19)11(9)6-10(7)12(17)16-13(14)15;1-8-6-10-5-4-9(2)18(15,16)12(10)7-11(8)13(14)17-3/h3-6,8H,1-2H3,(H4,14,15,16,17);4-7,9H,1-3H3
InChIKeyRVQITGPITBZURX-UHFFFAOYSA-N
MW559.67 g/mol
LogP2.57
Rot. Bonds2

About N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate

N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate (PubChem CID 160741449) has the molecular formula C26H29N3O7S2 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
PubChem CID160741449
Molecular FormulaC26H29N3O7S2
Molecular Weight559.67 g/mol
Exact Mass559.14
IUPAC NameN-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O.Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)C=C2
InChIInChI=1S/C13H15N3O3S.C13H14O4S/c1-7-5-9-4-3-8(2)20(18,19)11(9)6-10(7)12(17)16-13(14)15;1-8-6-10-5-4-9(2)18(15,16)12(10)7-11(8)13(14)17-3/h3-6,8H,1-2H3,(H4,14,15,16,17);4-7,9H,1-3H3
InChIKeyRVQITGPITBZURX-UHFFFAOYSA-N
XLogP2.57
TPSA176.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 52.57
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

methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 19354724
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 161344713
2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide
CID 174392074
(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)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 57051185
N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
CID 10544032
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
The IUPAC name of 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) is N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate.
What is the SMILES notation for N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
The canonical SMILES for N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate is COC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O.Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)C=C2.
What is the InChIKey of N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
The InChIKey is RVQITGPITBZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S.C13H14O4S/c1-7-5-9-4-3-8(2)20(18,19)11(9)6-10(7)12(17)16-13(14)15;1-8-6-10-5-4-9(2)18(15,16)12(10)7-11(8)13(14)17-3/h3-6,8H,1-2H3,(H4,14,15,16,17);4-7,9H,1-3H3.
What are the key properties of N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate?
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate is sourced from PubChem (CID 160741449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).