3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide

C13H15NO3S — CID 174391827

IUPAC3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide
SMILESC=C1C(C)(C)Cc2ccc(C(N)=O)cc2S1(=O)=O
InChIInChI=1S/C13H15NO3S/c1-8-13(2,3)7-10-5-4-9(12(14)15)6-11(10)18(8,16)17/h4-6H,1,7H2,2-3H3,(H2,14,15)
InChIKeyQHFIIGQWLPWIRR-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.66
Rot. Bonds1

About 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide

3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide (PubChem CID 174391827) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide
PubChem CID174391827
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide
SMILESC=C1C(C)(C)Cc2ccc(C(N)=O)cc2S1(=O)=O
InChIInChI=1S/C13H15NO3S/c1-8-13(2,3)7-10-5-4-9(12(14)15)6-11(10)18(8,16)17/h4-6H,1,7H2,2-3H3,(H2,14,15)
InChIKeyQHFIIGQWLPWIRR-UHFFFAOYSA-N
XLogP1.66
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-amino-3-(4-methylpiperazin-1-yl)benzamide
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3-ethyl-3-propan-2-yl-1,2-dihydroindene-5-carboxamide
CID 174154365
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide?
The IUPAC name of 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide (CID 174391827) is 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide.
What is the SMILES notation for 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide?
The canonical SMILES for 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide is C=C1C(C)(C)Cc2ccc(C(N)=O)cc2S1(=O)=O.
What is the InChIKey of 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide?
The InChIKey is QHFIIGQWLPWIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8-13(2,3)7-10-5-4-9(12(14)15)6-11(10)18(8,16)17/h4-6H,1,7H2,2-3H3,(H2,14,15).
What are the key properties of 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide?
3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide has a molecular weight of 265.33 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylidene-1,1-dioxo-4H-thiochromene-7-carboxamide is sourced from PubChem (CID 174391827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).