1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone

C17H15NOS — CID 116553925

IUPAC1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
SMILESCc1cc(C(=O)Cc2csc3ccccc23)ccc1N
InChIInChI=1S/C17H15NOS/c1-11-8-12(6-7-15(11)18)16(19)9-13-10-20-17-5-3-2-4-14(13)17/h2-8,10H,9,18H2,1H3
InChIKeyGRCNPUKLJVENCD-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.22
Rot. Bonds3

About 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone

1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone (PubChem CID 116553925) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
PubChem CID116553925
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
SMILESCc1cc(C(=O)Cc2csc3ccccc23)ccc1N
InChIInChI=1S/C17H15NOS/c1-11-8-12(6-7-15(11)18)16(19)9-13-10-20-17-5-3-2-4-14(13)17/h2-8,10H,9,18H2,1H3
InChIKeyGRCNPUKLJVENCD-UHFFFAOYSA-N
XLogP4.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.22
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

1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
CID 63737772
2-(1-benzothiophen-3-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanone
CID 107502507
2-(1-benzothiophen-3-yl)-1-(3,4-dichlorophenyl)ethanone
CID 81491388
1-[4-(aminomethyl)phenyl]-2-(1-benzothiophen-3-yl)ethanone
CID 116548203
2-(1-benzothiophen-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone
CID 63738642
2-(1-benzothiophen-3-yl)-1-(3-methoxyphenyl)ethanone
CID 63739162
2-(1-benzothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114965683
4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
CID 81185854
1-(4-amino-3-methylphenyl)-2-(2,6-dimethylphenyl)ethanone
CID 116553942
2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
CID 114965658
2-(5-methyl-1-benzothiophen-3-yl)-1-phenylethanone
CID 14288885
2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
CID 114965661

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone (CID 116553925) is 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone is Cc1cc(C(=O)Cc2csc3ccccc23)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone?
The InChIKey is GRCNPUKLJVENCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c1-11-8-12(6-7-15(11)18)16(19)9-13-10-20-17-5-3-2-4-14(13)17/h2-8,10H,9,18H2,1H3.
What are the key properties of 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone?
1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone has a molecular weight of 281.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 116553925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).