2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine

C12H15N3OS2 — CID 81261073

IUPAC2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2cc3c(s2)CCSC3)o1
InChIInChI=1S/C12H15N3OS2/c1-13-4-2-11-14-15-12(16-11)10-6-8-7-17-5-3-9(8)18-10/h6,13H,2-5,7H2,1H3
InChIKeyAGIMTEDWHBHTAQ-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.35
Rot. Bonds4

About 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine

2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (PubChem CID 81261073) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
PubChem CID81261073
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
SMILESCNCCc1nnc(-c2cc3c(s2)CCSC3)o1
InChIInChI=1S/C12H15N3OS2/c1-13-4-2-11-14-15-12(16-11)10-6-8-7-17-5-3-9(8)18-10/h6,13H,2-5,7H2,1H3
InChIKeyAGIMTEDWHBHTAQ-UHFFFAOYSA-N
XLogP2.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The IUPAC name of 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine (CID 81261073) is 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is CNCCc1nnc(-c2cc3c(s2)CCSC3)o1.
What is the InChIKey of 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
The InChIKey is AGIMTEDWHBHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-13-4-2-11-14-15-12(16-11)10-6-8-7-17-5-3-9(8)18-10/h6,13H,2-5,7H2,1H3.
What are the key properties of 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine?
2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine has a molecular weight of 281.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 81261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).