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

C14H21NOS — CID 65355034

IUPAC1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1c(N)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C14H21NOS/c1-8(16)12-10-6-5-9(14(2,3)4)7-11(10)17-13(12)15/h9H,5-7,15H2,1-4H3
InChIKeyXJVSZLOBZRFPNG-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.68
Rot. Bonds1

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

1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone (PubChem CID 65355034) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
PubChem CID65355034
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
SMILESCC(=O)c1c(N)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C14H21NOS/c1-8(16)12-10-6-5-9(14(2,3)4)7-11(10)17-13(12)15/h9H,5-7,15H2,1-4H3
InChIKeyXJVSZLOBZRFPNG-UHFFFAOYSA-N
XLogP3.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.68
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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Related Compounds

2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 290223
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 686161
(2-Amino-4,5-dimethylthiophen-3-yl)(phenyl)methanone
CID 615540
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862027
(2-Amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-methylphenyl)methanone
CID 754850
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852749
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2861874
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo(b)thiophene-3-carboxamide
CID 2887357
6-Methyl-3-(3-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 4961650
6,6-Dimethyl-3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 75454465
1-(2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)ethan-1-one
CID 12394684

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone (CID 65355034) is 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone is CC(=O)c1c(N)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
The InChIKey is XJVSZLOBZRFPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-8(16)12-10-6-5-9(14(2,3)4)7-11(10)17-13(12)15/h9H,5-7,15H2,1-4H3.
What are the key properties of 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone?
1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone has a molecular weight of 251.39 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 65355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).