1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate

C17H15NO2S — CID 63737772

IUPAC1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2csc3ccccc23)ccc1N
InChIInChI=1S/C17H15NO2S/c1-11-8-12(6-7-15(11)18)17(19)20-9-13-10-21-16-5-3-2-4-14(13)16/h2-8,10H,9,18H2,1H3
InChIKeyJXAIOBUKFHWCEL-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.15
Rot. Bonds3

About 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate

1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate (PubChem CID 63737772) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
PubChem CID63737772
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2csc3ccccc23)ccc1N
InChIInChI=1S/C17H15NO2S/c1-11-8-12(6-7-15(11)18)17(19)20-9-13-10-21-16-5-3-2-4-14(13)16/h2-8,10H,9,18H2,1H3
InChIKeyJXAIOBUKFHWCEL-UHFFFAOYSA-N
XLogP4.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.15
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

1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
CID 116553925
3-O-(1-benzothiophen-3-ylmethyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 55885221
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136
1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
CID 115936111
4-(1-benzothiophen-3-ylmethylsulfonyl)-2-methylaniline
CID 81185854
1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
CID 104794363
1-benzothiophen-3-ylmethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55884557
1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
CID 55885743
1-benzothiophen-3-ylmethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55885872
(3-cyano-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 107119246

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate (CID 63737772) is 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate is Cc1cc(C(=O)OCc2csc3ccccc23)ccc1N.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate?
The InChIKey is JXAIOBUKFHWCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11-8-12(6-7-15(11)18)17(19)20-9-13-10-21-16-5-3-2-4-14(13)16/h2-8,10H,9,18H2,1H3.
What are the key properties of 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate?
1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate is sourced from PubChem (CID 63737772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).