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

C16H14FNO2S — CID 79227476

IUPAC2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCC2Cc3ccccc3S2)c1
InChIInChI=1S/C16H14FNO2S/c17-14-6-5-11(18)8-13(14)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2
InChIKeyNTKXWMDTQOHLIH-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.28
Rot. Bonds3

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

2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate (PubChem CID 79227476) 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 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate
PubChem CID79227476
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate
SMILESNc1ccc(F)c(C(=O)OCC2Cc3ccccc3S2)c1
InChIInChI=1S/C16H14FNO2S/c17-14-6-5-11(18)8-13(14)16(19)20-9-12-7-10-3-1-2-4-15(10)21-12/h1-6,8,12H,7,9,18H2
InChIKeyNTKXWMDTQOHLIH-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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Related Compounds

Methyl 3-amino-4-(4-fluorophenyl)sulfanylbenzoate
CID 3422179
Methyl 2-[(2-aminophenyl)sulfanyl]benzoate
CID 614949
Methyl 3-amino-4-[(4-methylphenyl)thio]benzoate
CID 3238178
Ethyl 5-amino-1-benzothiophene-2-carboxylate
CID 2764450
Benzoic acid, 5-amino-2-(methylthio)-, methyl ester
CID 18465011
Ethyl 5-amino-1-benzothiophene-2-carboxylate hydrochloride
CID 69951760
2-[3-(Trifluoromethyl)phenyl]sulfanylethyl 3-(methanesulfonamido)benzoate
CID 4843768
Methyl 3-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304147
Methyl 4-(((2-amino-4-fluorophenyl)thio)methyl)benzoate
CID 43304285
Benzyl 5-amino-2-fluorobenzoate
CID 53784048
Methyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
CID 58015275
Ethyl 2-(2-aminophenyl)sulfanyl-5-fluorobenzoate
CID 58326448

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate?
The IUPAC name of 2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate (CID 79227476) is 2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate.
What is the SMILES notation for 2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate?
The canonical SMILES for 2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate is Nc1ccc(F)c(C(=O)OCC2Cc3ccccc3S2)c1.
What is the InChIKey of 2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-fluorobenzoate?
The InChIKey is NTKXWMDTQOHLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-14-6-5-11(18)8-13(14)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 5-amino-2-fluorobenzoate?
2,3-dihydro-1-benzothiophen-2-ylmethyl 5-amino-2-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 5-amino-2-fluorobenzoate is sourced from PubChem (CID 79227476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).