6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C13H13N5O2S2 — CID 2565564

IUPAC6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2nc(CSc3nncn3C)[nH]c(=O)c2c1C
InChIInChI=1S/C13H13N5O2S2/c1-6-9-11(20)15-8(4-21-13-17-14-5-18(13)3)16-12(9)22-10(6)7(2)19/h5H,4H2,1-3H3,(H,15,16,20)
InChIKeyPXNTXOXUBMMNNJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.92
Rot. Bonds4

About 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2565564) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2565564
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC Name6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(=O)c1sc2nc(CSc3nncn3C)[nH]c(=O)c2c1C
InChIInChI=1S/C13H13N5O2S2/c1-6-9-11(20)15-8(4-21-13-17-14-5-18(13)3)16-12(9)22-10(6)7(2)19/h5H,4H2,1-3H3,(H,15,16,20)
InChIKeyPXNTXOXUBMMNNJ-UHFFFAOYSA-N
XLogP1.92
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 2565564) is 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(=O)c1sc2nc(CSc3nncn3C)[nH]c(=O)c2c1C.
What is the InChIKey of 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PXNTXOXUBMMNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-6-9-11(20)15-8(4-21-13-17-14-5-18(13)3)16-12(9)22-10(6)7(2)19/h5H,4H2,1-3H3,(H,15,16,20).
What are the key properties of 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 335.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-5-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2565564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).