2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide

C13H13NO3S — CID 174392074

IUPAC2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide
SMILESC=NC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O
InChIInChI=1S/C13H13NO3S/c1-8-6-10-5-4-9(2)18(16,17)12(10)7-11(8)13(15)14-3/h4-7,9H,3H2,1-2H3
InChIKeyFBFOIWVXOXDCIF-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.02
Rot. Bonds1

About 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide

2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide (PubChem CID 174392074) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide
PubChem CID174392074
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide
SMILESC=NC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O
InChIInChI=1S/C13H13NO3S/c1-8-6-10-5-4-9(2)18(16,17)12(10)7-11(8)13(15)14-3/h4-7,9H,3H2,1-2H3
InChIKeyFBFOIWVXOXDCIF-UHFFFAOYSA-N
XLogP2.02
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 19354724
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
2-methyl-N-methylidene-4,5-bis(methylsulfonyl)benzamide
CID 141017761
6-ethyl-2-methyl-N-methylidene-3,3-dioxo-1,3λ6-benzoxathiole-5-carboxamide
CID 174390786
4-(4-bromophenyl)sulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 150339699
4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 174316608
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)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide
CID 10782760
N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide
CID 10614688
N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
CID 10544032
N-(diaminomethylidene)-2,2,7-trimethylchromene-6-carboxamide
CID 146032606

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide?
The IUPAC name of 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide (CID 174392074) is 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide is C=NC(=O)c1cc2c(cc1C)C=CC(C)S2(=O)=O.
What is the InChIKey of 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide?
The InChIKey is FBFOIWVXOXDCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8-6-10-5-4-9(2)18(16,17)12(10)7-11(8)13(15)14-3/h4-7,9H,3H2,1-2H3.
What are the key properties of 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide?
2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide has a molecular weight of 263.32 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-methylidene-1,1-dioxo-2H-thiochromene-7-carboxamide is sourced from PubChem (CID 174392074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).