3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol

C11H15NO3S — CID 117200263

IUPAC3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
SMILESCNC(C)C1CS(=O)(=O)c2cccc(O)c21
InChIInChI=1S/C11H15NO3S/c1-7(12-2)8-6-16(14,15)10-5-3-4-9(13)11(8)10/h3-5,7-8,12-13H,6H2,1-2H3
InChIKeyYHPWTANUDQFDKB-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.87
Rot. Bonds2

About 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol

3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol (PubChem CID 117200263) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
PubChem CID117200263
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol
SMILESCNC(C)C1CS(=O)(=O)c2cccc(O)c21
InChIInChI=1S/C11H15NO3S/c1-7(12-2)8-6-16(14,15)10-5-3-4-9(13)11(8)10/h3-5,7-8,12-13H,6H2,1-2H3
InChIKeyYHPWTANUDQFDKB-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
The IUPAC name of 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol (CID 117200263) is 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol.
What is the SMILES notation for 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
The canonical SMILES for 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol is CNC(C)C1CS(=O)(=O)c2cccc(O)c21.
What is the InChIKey of 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
The InChIKey is YHPWTANUDQFDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(12-2)8-6-16(14,15)10-5-3-4-9(13)11(8)10/h3-5,7-8,12-13H,6H2,1-2H3.
What are the key properties of 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol?
3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol has a molecular weight of 241.31 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-4-ol is sourced from PubChem (CID 117200263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).