2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide

C13H15NO3S — CID 54704006

IUPAC2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide
SMILESCC1(C)CC(=O)C(C(=O)Nc2cccs2)=C(O)C1
InChIInChI=1S/C13H15NO3S/c1-13(2)6-8(15)11(9(16)7-13)12(17)14-10-4-3-5-18-10/h3-5,15H,6-7H2,1-2H3,(H,14,17)
InChIKeyLENYKBVLHFAGSS-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.89
Rot. Bonds2

About 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide

2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide (PubChem CID 54704006) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide
PubChem CID54704006
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide
SMILESCC1(C)CC(=O)C(C(=O)Nc2cccs2)=C(O)C1
InChIInChI=1S/C13H15NO3S/c1-13(2)6-8(15)11(9(16)7-13)12(17)14-10-4-3-5-18-10/h3-5,15H,6-7H2,1-2H3,(H,14,17)
InChIKeyLENYKBVLHFAGSS-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide?
The IUPAC name of 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide (CID 54704006) is 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide.
What is the SMILES notation for 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide?
The canonical SMILES for 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide is CC1(C)CC(=O)C(C(=O)Nc2cccs2)=C(O)C1.
What is the InChIKey of 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide?
The InChIKey is LENYKBVLHFAGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2)6-8(15)11(9(16)7-13)12(17)14-10-4-3-5-18-10/h3-5,15H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide?
2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide has a molecular weight of 265.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4,4-dimethyl-6-oxo-N-thiophen-2-ylcyclohexene-1-carboxamide is sourced from PubChem (CID 54704006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).