5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C11H11N5OS2 — CID 2387679

IUPAC5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3ncn[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C11H11N5OS2/c1-5-6(2)19-10-8(5)9(17)14-7(15-10)3-18-11-12-4-13-16-11/h4H,3H2,1-2H3,(H,12,13,16)(H,14,15,17)
InChIKeyNJDROUHKBPDFKA-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.01
Rot. Bonds3

About 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2387679) has the molecular formula C11H11N5OS2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2387679
Molecular FormulaC11H11N5OS2
Molecular Weight293.38 g/mol
Exact Mass293.04
IUPAC Name5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3ncn[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C11H11N5OS2/c1-5-6(2)19-10-8(5)9(17)14-7(15-10)3-18-11-12-4-13-16-11/h4H,3H2,1-2H3,(H,12,13,16)(H,14,15,17)
InChIKeyNJDROUHKBPDFKA-UHFFFAOYSA-N
XLogP2.01
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 2387679) is 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3ncn[nH]3)[nH]c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NJDROUHKBPDFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS2/c1-5-6(2)19-10-8(5)9(17)14-7(15-10)3-18-11-12-4-13-16-11/h4H,3H2,1-2H3,(H,12,13,16)(H,14,15,17).
What are the key properties of 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 293.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2387679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).