1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone

C11H15NOS — CID 65355129

IUPAC1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1c(N)sc2c1C(C)CCC2
InChIInChI=1S/C11H15NOS/c1-6-4-3-5-8-9(6)10(7(2)13)11(12)14-8/h6H,3-5,12H2,1-2H3
InChIKeyYIAUMEVJIBFAHV-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.97
Rot. Bonds1

About 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone

1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone (PubChem CID 65355129) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
PubChem CID65355129
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1c(N)sc2c1C(C)CCC2
InChIInChI=1S/C11H15NOS/c1-6-4-3-5-8-9(6)10(7(2)13)11(12)14-8/h6H,3-5,12H2,1-2H3
InChIKeyYIAUMEVJIBFAHV-UHFFFAOYSA-N
XLogP2.97
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone (CID 65355129) is 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone is CC(=O)c1c(N)sc2c1C(C)CCC2.
What is the InChIKey of 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The InChIKey is YIAUMEVJIBFAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-6-4-3-5-8-9(6)10(7(2)13)11(12)14-8/h6H,3-5,12H2,1-2H3.
What are the key properties of 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone has a molecular weight of 209.31 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 65355129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).