(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate

C14H10N2O3S — CID 135787461

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C14H10N2O3S/c17-13-12-10(6-7-20-12)15-11(16-13)8-19-14(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16,17)
InChIKeyIFSPAQOPAVWNLJ-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.34
Rot. Bonds3

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate (PubChem CID 135787461) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate
PubChem CID135787461
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate
SMILESO=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C14H10N2O3S/c17-13-12-10(6-7-20-12)15-11(16-13)8-19-14(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16,17)
InChIKeyIFSPAQOPAVWNLJ-UHFFFAOYSA-N
XLogP2.34
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate (CID 135787461) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate is O=C(OCc1nc2ccsc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate?
The InChIKey is IFSPAQOPAVWNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3S/c17-13-12-10(6-7-20-12)15-11(16-13)8-19-14(18)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16,17).
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate has a molecular weight of 286.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl benzoate is sourced from PubChem (CID 135787461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).