5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one

C8H8ClNOS — CID 10640123

IUPAC5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESNC1CCc2sc(Cl)cc2C1=O
InChIInChI=1S/C8H8ClNOS/c9-7-3-4-6(12-7)2-1-5(10)8(4)11/h3,5H,1-2,10H2
InChIKeyAYZPNTXEHHHJIN-UHFFFAOYSA-N
MW201.68 g/mol
LogP1.86
Rot. Bonds

About 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one

5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one (PubChem CID 10640123) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one.

Molecular Properties

Compound Name5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one
PubChem CID10640123
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC Name5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one
SMILESNC1CCc2sc(Cl)cc2C1=O
InChIInChI=1S/C8H8ClNOS/c9-7-3-4-6(12-7)2-1-5(10)8(4)11/h3,5H,1-2,10H2
InChIKeyAYZPNTXEHHHJIN-UHFFFAOYSA-N
XLogP1.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one?
The IUPAC name of 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one (CID 10640123) is 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one.
What is the SMILES notation for 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one?
The canonical SMILES for 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one is NC1CCc2sc(Cl)cc2C1=O.
What is the InChIKey of 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one?
The InChIKey is AYZPNTXEHHHJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c9-7-3-4-6(12-7)2-1-5(10)8(4)11/h3,5H,1-2,10H2.
What are the key properties of 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one?
5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one has a molecular weight of 201.68 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-one is sourced from PubChem (CID 10640123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).