2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate

C16H14FNO2S — CID 79229040

IUPAC2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC2Cc3ccccc3S2)ccc1F
InChIInChI=1S/C16H14FNO2S/c17-13-6-5-11(8-14(13)18)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2
InChIKeyZOOFZNIHTRDFND-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.28
Rot. Bonds3

About 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate

2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate (PubChem CID 79229040) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate
PubChem CID79229040
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC2Cc3ccccc3S2)ccc1F
InChIInChI=1S/C16H14FNO2S/c17-13-6-5-11(8-14(13)18)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2
InChIKeyZOOFZNIHTRDFND-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate (CID 79229040) is 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OCC2Cc3ccccc3S2)ccc1F.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate?
The InChIKey is ZOOFZNIHTRDFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-13-6-5-11(8-14(13)18)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2.
What are the key properties of 2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate?
2,3-dihydro-1-benzothiophen-2-ylmethyl 3-amino-4-fluorobenzoate has a molecular weight of 303.36 g/mol, XLogP of 3.28, 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-2-ylmethyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 79229040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).