3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one

C17H15NOS — CID 116603355

IUPAC3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one
SMILESNc1cccc(CCC(=O)c2cccc3ccsc23)c1
InChIInChI=1S/C17H15NOS/c18-14-5-1-3-12(11-14)7-8-16(19)15-6-2-4-13-9-10-20-17(13)15/h1-6,9-11H,7-8,18H2
InChIKeyYXYNCSAADJIBNT-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.30
Rot. Bonds4

About 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one

3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one (PubChem CID 116603355) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one
PubChem CID116603355
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one
SMILESNc1cccc(CCC(=O)c2cccc3ccsc23)c1
InChIInChI=1S/C17H15NOS/c18-14-5-1-3-12(11-14)7-8-16(19)15-6-2-4-13-9-10-20-17(13)15/h1-6,9-11H,7-8,18H2
InChIKeyYXYNCSAADJIBNT-UHFFFAOYSA-N
XLogP4.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminophenyl)-1-(3-chlorothiophen-2-yl)propan-1-one
CID 107361538
3-(3-aminophenyl)-1-(2-methylphenyl)propan-1-one
CID 116603454
3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
CID 103133503
3-(3-aminophenyl)-1-(2-amino-3-pyridinyl)propan-1-one
CID 116603498
1-(1-benzothiophen-7-yl)-2-chloroethanone
CID 130948738
5-amino-1-(1-benzothiophen-7-yl)-4-methylpentan-1-one
CID 116607538
1-(1-benzothiophen-7-yl)-2-methylsulfonylethanone
CID 115791050
3-(3-aminophenyl)-1-(2-propan-2-yloxyphenyl)propan-1-one
CID 116603294
1-(2-amino-5-chloro-3-pyridinyl)-3-(3-aminophenyl)propan-1-one
CID 116603375
1-(1-benzothiophen-7-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105122134
1-(1-benzothiophen-7-yl)-2-(2,4-dichlorophenyl)ethanone
CID 81153455
1-(1-benzothiophen-7-yl)-2-cycloheptylethanone
CID 115791021

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one (CID 116603355) is 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one is Nc1cccc(CCC(=O)c2cccc3ccsc23)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one?
The InChIKey is YXYNCSAADJIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c18-14-5-1-3-12(11-14)7-8-16(19)15-6-2-4-13-9-10-20-17(13)15/h1-6,9-11H,7-8,18H2.
What are the key properties of 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one?
3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one has a molecular weight of 281.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(1-benzothiophen-7-yl)propan-1-one is sourced from PubChem (CID 116603355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).