5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C20H13N5O2S3 — CID 42892290

IUPAC5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nnc2sc3ccccc3n12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C20H13N5O2S3/c1-10(29-19-23-24-20-25(19)12-5-2-3-7-14(12)30-20)16-21-17(26)15-11(9-28-18(15)22-16)13-6-4-8-27-13/h2-10H,1H3,(H,21,22,26)
InChIKeyQLILJTKPDYGPBZ-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.36
Rot. Bonds4

About 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42892290) has the molecular formula C20H13N5O2S3 and a molecular weight of 451.56 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42892290
Molecular FormulaC20H13N5O2S3
Molecular Weight451.56 g/mol
Exact Mass451.02
IUPAC Name5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nnc2sc3ccccc3n12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C20H13N5O2S3/c1-10(29-19-23-24-20-25(19)12-5-2-3-7-14(12)30-20)16-21-17(26)15-11(9-28-18(15)22-16)13-6-4-8-27-13/h2-10H,1H3,(H,21,22,26)
InChIKeyQLILJTKPDYGPBZ-UHFFFAOYSA-N
XLogP5.36
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42892290) is 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(Sc1nnc2sc3ccccc3n12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QLILJTKPDYGPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2S3/c1-10(29-19-23-24-20-25(19)12-5-2-3-7-14(12)30-20)16-21-17(26)15-11(9-28-18(15)22-16)13-6-4-8-27-13/h2-10H,1H3,(H,21,22,26).
What are the key properties of 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 451.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[1-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42892290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).