ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide

C15H25NO2S — CID 143467172

IUPACethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide
SMILESCC.CON(C)C(=O)c1scc2c1CCC(C)(C)C2
InChIInChI=1S/C13H19NO2S.C2H6/c1-13(2)6-5-10-9(7-13)8-17-11(10)12(15)14(3)16-4;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeyCXLYKNWBGLQGGP-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.92
Rot. Bonds2

About ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide

ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide (PubChem CID 143467172) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Nameethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide
PubChem CID143467172
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Nameethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide
SMILESCC.CON(C)C(=O)c1scc2c1CCC(C)(C)C2
InChIInChI=1S/C13H19NO2S.C2H6/c1-13(2)6-5-10-9(7-13)8-17-11(10)12(15)14(3)16-4;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeyCXLYKNWBGLQGGP-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide?
The IUPAC name of ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide (CID 143467172) is ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide.
What is the SMILES notation for ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide?
The canonical SMILES for ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide is CC.CON(C)C(=O)c1scc2c1CCC(C)(C)C2.
What is the InChIKey of ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide?
The InChIKey is CXLYKNWBGLQGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S.C2H6/c1-13(2)6-5-10-9(7-13)8-17-11(10)12(15)14(3)16-4;1-2/h8H,5-7H2,1-4H3;1-2H3.
What are the key properties of ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide?
ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide has a molecular weight of 283.44 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methoxy-N,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 143467172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).