1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone

C17H15NO2S — CID 116541051

IUPAC1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OCc1csc2ccccc12
InChIInChI=1S/C17H15NO2S/c1-11(19)15-8-13(18)6-7-16(15)20-9-12-10-21-17-5-3-2-4-14(12)17/h2-8,10H,9,18H2,1H3
InChIKeyNKIIQAVHDXOKHW-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.27
Rot. Bonds4

About 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone

1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone (PubChem CID 116541051) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
PubChem CID116541051
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OCc1csc2ccccc12
InChIInChI=1S/C17H15NO2S/c1-11(19)15-8-13(18)6-7-16(15)20-9-12-10-21-17-5-3-2-4-14(12)17/h2-8,10H,9,18H2,1H3
InChIKeyNKIIQAVHDXOKHW-UHFFFAOYSA-N
XLogP4.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
CID 63744670
5-amino-2-(1-benzothiophen-3-ylmethoxy)benzonitrile
CID 63744509
2-(1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
CID 63744852
1-[5-amino-2-[(2,6-dichlorophenyl)methoxy]phenyl]ethanone
CID 116541044
1-[5-amino-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanone
CID 103046263
2-(1-benzothiophen-3-ylmethoxy)-4-chlorobenzoic acid
CID 63744829
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
1-[5-amino-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541088
3-[(2-fluorophenoxy)methyl]-1-benzothiophen-5-amine
CID 117174712
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-6-amine
CID 117178087

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone (CID 116541051) is 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone is CC(=O)c1cc(N)ccc1OCc1csc2ccccc12.
What is the InChIKey of 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone?
The InChIKey is NKIIQAVHDXOKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11(19)15-8-13(18)6-7-16(15)20-9-12-10-21-17-5-3-2-4-14(12)17/h2-8,10H,9,18H2,1H3.
What are the key properties of 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone?
1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone has a molecular weight of 297.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 116541051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).