1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one

C22H25NOS — CID 46232152

IUPAC1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1cc2ccccc2s1)Cc1ccccc1
InChIInChI=1S/C22H25NOS/c1-22(2,3)23(16-17-9-5-4-6-10-17)14-13-19(24)21-15-18-11-7-8-12-20(18)25-21/h4-12,15H,13-14,16H2,1-3H3
InChIKeyAZUMQCHYXSJVJB-UHFFFAOYSA-N
MW351.52 g/mol
LogP5.77
Rot. Bonds6

About 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one

1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one (PubChem CID 46232152) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one
PubChem CID46232152
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one
SMILESCC(C)(C)N(CCC(=O)c1cc2ccccc2s1)Cc1ccccc1
InChIInChI=1S/C22H25NOS/c1-22(2,3)23(16-17-9-5-4-6-10-17)14-13-19(24)21-15-18-11-7-8-12-20(18)25-21/h4-12,15H,13-14,16H2,1-3H3
InChIKeyAZUMQCHYXSJVJB-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one (CID 46232152) is 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one is CC(C)(C)N(CCC(=O)c1cc2ccccc2s1)Cc1ccccc1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one?
The InChIKey is AZUMQCHYXSJVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NOS/c1-22(2,3)23(16-17-9-5-4-6-10-17)14-13-19(24)21-15-18-11-7-8-12-20(18)25-21/h4-12,15H,13-14,16H2,1-3H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one?
1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one has a molecular weight of 351.52 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-[benzyl(tert-butyl)amino]propan-1-one is sourced from PubChem (CID 46232152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).