2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol

C12H15N3O2S — CID 113435308

IUPAC2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESNC(CO)c1noc(C2CCCc3sccc32)n1
InChIInChI=1S/C12H15N3O2S/c13-9(6-16)11-14-12(17-15-11)8-2-1-3-10-7(8)4-5-18-10/h4-5,8-9,16H,1-3,6,13H2
InChIKeyOPCIBSFUEDPGGE-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.59
Rot. Bonds3

About 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol

2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol (PubChem CID 113435308) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol
PubChem CID113435308
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol
SMILESNC(CO)c1noc(C2CCCc3sccc32)n1
InChIInChI=1S/C12H15N3O2S/c13-9(6-16)11-14-12(17-15-11)8-2-1-3-10-7(8)4-5-18-10/h4-5,8-9,16H,1-3,6,13H2
InChIKeyOPCIBSFUEDPGGE-UHFFFAOYSA-N
XLogP1.59
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The IUPAC name of 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol (CID 113435308) is 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol.
What is the SMILES notation for 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The canonical SMILES for 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol is NC(CO)c1noc(C2CCCc3sccc32)n1.
What is the InChIKey of 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol?
The InChIKey is OPCIBSFUEDPGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-9(6-16)11-14-12(17-15-11)8-2-1-3-10-7(8)4-5-18-10/h4-5,8-9,16H,1-3,6,13H2.
What are the key properties of 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol?
2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol has a molecular weight of 265.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]ethanol is sourced from PubChem (CID 113435308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).