3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C13H14FN3OS — CID 118158685

IUPAC3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc(C3CC3)no1)CCC(F)C2
InChIInChI=1S/C13H14FN3OS/c14-7-3-4-8-9(5-7)19-11(15)10(8)13-16-12(17-18-13)6-1-2-6/h6-7H,1-5,15H2
InChIKeyQQUVZEPQIWZNAZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.08
Rot. Bonds2

About 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 118158685) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID118158685
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESNc1sc2c(c1-c1nc(C3CC3)no1)CCC(F)C2
InChIInChI=1S/C13H14FN3OS/c14-7-3-4-8-9(5-7)19-11(15)10(8)13-16-12(17-18-13)6-1-2-6/h6-7H,1-5,15H2
InChIKeyQQUVZEPQIWZNAZ-UHFFFAOYSA-N
XLogP3.08
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 118158685) is 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Nc1sc2c(c1-c1nc(C3CC3)no1)CCC(F)C2.
What is the InChIKey of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is QQUVZEPQIWZNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c14-7-3-4-8-9(5-7)19-11(15)10(8)13-16-12(17-18-13)6-1-2-6/h6-7H,1-5,15H2.
What are the key properties of 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 279.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6-fluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 118158685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).