2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

C11H9N3O2S2 — CID 43051047

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(CSc2nc3sccc3c(=O)[nH]2)on1
InChIInChI=1S/C11H9N3O2S2/c1-6-4-7(16-14-6)5-18-11-12-9(15)8-2-3-17-10(8)13-11/h2-4H,5H2,1H3,(H,12,13,15)
InChIKeyHSLCAVHKQBPSFJ-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.57
Rot. Bonds3

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 43051047) has the molecular formula C11H9N3O2S2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID43051047
Molecular FormulaC11H9N3O2S2
Molecular Weight279.35 g/mol
Exact Mass279.01
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cc(CSc2nc3sccc3c(=O)[nH]2)on1
InChIInChI=1S/C11H9N3O2S2/c1-6-4-7(16-14-6)5-18-11-12-9(15)8-2-3-17-10(8)13-11/h2-4H,5H2,1H3,(H,12,13,15)
InChIKeyHSLCAVHKQBPSFJ-UHFFFAOYSA-N
XLogP2.57
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 43051047) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cc(CSc2nc3sccc3c(=O)[nH]2)on1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HSLCAVHKQBPSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S2/c1-6-4-7(16-14-6)5-18-11-12-9(15)8-2-3-17-10(8)13-11/h2-4H,5H2,1H3,(H,12,13,15).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 279.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43051047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).