N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine

C12H13N3OS — CID 106395267

IUPACN-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCCc1ncno1
InChIInChI=1S/C12H13N3OS/c1-2-4-11-9(3-1)10(7-17-11)13-6-5-12-14-8-15-16-12/h1-4,8,10,13H,5-7H2
InChIKeyCIMCLHSUDYCPDI-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.05
Rot. Bonds4

About N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine

N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 106395267) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID106395267
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCCc1ncno1
InChIInChI=1S/C12H13N3OS/c1-2-4-11-9(3-1)10(7-17-11)13-6-5-12-14-8-15-16-12/h1-4,8,10,13H,5-7H2
InChIKeyCIMCLHSUDYCPDI-UHFFFAOYSA-N
XLogP2.05
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine (CID 106395267) is N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine is c1ccc2c(c1)SCC2NCCc1ncno1.
What is the InChIKey of N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is CIMCLHSUDYCPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-4-11-9(3-1)10(7-17-11)13-6-5-12-14-8-15-16-12/h1-4,8,10,13H,5-7H2.
What are the key properties of N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine?
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 247.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 106395267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).