1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate

C16H12ClNO2S — CID 115936111

IUPAC1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2csc3ccccc23)c1Cl
InChIInChI=1S/C16H12ClNO2S/c17-15-12(5-3-6-13(15)18)16(19)20-8-10-9-21-14-7-2-1-4-11(10)14/h1-7,9H,8,18H2
InChIKeyKMCHVRWJAKZFJU-UHFFFAOYSA-N
MW317.80 g/mol
LogP4.49
Rot. Bonds3

About 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate

1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate (PubChem CID 115936111) has the molecular formula C16H12ClNO2S and a molecular weight of 317.80 g/mol. Its IUPAC name is 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
PubChem CID115936111
Molecular FormulaC16H12ClNO2S
Molecular Weight317.80 g/mol
Exact Mass317.03
IUPAC Name1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2csc3ccccc23)c1Cl
InChIInChI=1S/C16H12ClNO2S/c17-15-12(5-3-6-13(15)18)16(19)20-8-10-9-21-14-7-2-1-4-11(10)14/h1-7,9H,8,18H2
InChIKeyKMCHVRWJAKZFJU-UHFFFAOYSA-N
XLogP4.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 54.49
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-benzothiophen-3-ylmethyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55886538
1-benzothiophen-3-ylmethyl 4-amino-3-methylbenzoate
CID 63737772
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1-benzothiophen-3-ylmethyl 5-methylfuran-2-carboxylate
CID 55886136
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
2-(1-benzothiophen-3-yl)-1-(2-chloro-3-methylphenyl)ethanone
CID 114965661
1-benzothiophen-3-ylmethyl 4-methylpentanoate
CID 55885356
(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
CID 115936143
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
1-benzothiophen-3-ylmethyl 4-oxo-4-phenylbutanoate
CID 55885743
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate?
The IUPAC name of 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate (CID 115936111) is 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCc2csc3ccccc23)c1Cl.
What is the InChIKey of 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate?
The InChIKey is KMCHVRWJAKZFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S/c17-15-12(5-3-6-13(15)18)16(19)20-8-10-9-21-14-7-2-1-4-11(10)14/h1-7,9H,8,18H2.
What are the key properties of 1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate?
1-benzothiophen-3-ylmethyl 3-amino-2-chlorobenzoate has a molecular weight of 317.80 g/mol, XLogP of 4.49, 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 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).