2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate

C16H14ClNO2S — CID 79215402

IUPAC2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC1CSc2ccccc21
InChIInChI=1S/C16H14ClNO2S/c17-11-5-6-14(18)13(7-11)16(19)20-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,10H,8-9,18H2
InChIKeyIXSHHUHWNBJEFK-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.97
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate

2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate (PubChem CID 79215402) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate
PubChem CID79215402
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC1CSc2ccccc21
InChIInChI=1S/C16H14ClNO2S/c17-11-5-6-14(18)13(7-11)16(19)20-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,10H,8-9,18H2
InChIKeyIXSHHUHWNBJEFK-UHFFFAOYSA-N
XLogP3.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.97
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-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466174
4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
CID 79214852
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
CID 79205566
2-phenylsulfanylethyl 2-amino-5-chlorobenzoate
CID 79227643
3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluoroaniline
CID 79223415
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 4-amino-3-chlorobenzoate
CID 82787273
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220792
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl 5-amino-2,3-dichlorobenzoate
CID 107199147

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate?
The IUPAC name of 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate (CID 79215402) is 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCC1CSc2ccccc21.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate?
The InChIKey is IXSHHUHWNBJEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c17-11-5-6-14(18)13(7-11)16(19)20-8-10-9-21-15-4-2-1-3-12(10)15/h1-7,10H,8-9,18H2.
What are the key properties of 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate?
2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate has a molecular weight of 319.81 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzothiophen-3-ylmethyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 79215402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).