4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one

C10H11N3OS2 — CID 66965989

IUPAC4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
SMILESO=C1NN=C(c2cccs2)N2CCSCC12
InChIInChI=1S/C10H11N3OS2/c14-10-7-6-15-5-3-13(7)9(11-12-10)8-2-1-4-16-8/h1-2,4,7H,3,5-6H2,(H,12,14)
InChIKeyVXFSAOPICFOIBI-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.96
Rot. Bonds1

About 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one

4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one (PubChem CID 66965989) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
PubChem CID66965989
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC Name4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
SMILESO=C1NN=C(c2cccs2)N2CCSCC12
InChIInChI=1S/C10H11N3OS2/c14-10-7-6-15-5-3-13(7)9(11-12-10)8-2-1-4-16-8/h1-2,4,7H,3,5-6H2,(H,12,14)
InChIKeyVXFSAOPICFOIBI-UHFFFAOYSA-N
XLogP0.96
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
The IUPAC name of 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one (CID 66965989) is 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one is O=C1NN=C(c2cccs2)N2CCSCC12.
What is the InChIKey of 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
The InChIKey is VXFSAOPICFOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS2/c14-10-7-6-15-5-3-13(7)9(11-12-10)8-2-1-4-16-8/h1-2,4,7H,3,5-6H2,(H,12,14).
What are the key properties of 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one?
4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one has a molecular weight of 253.35 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one is sourced from PubChem (CID 66965989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).