(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate

C17H16N2O3S — CID 2386516

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate
SMILESCc1sc2nc(COC(=O)Cc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-10-11(2)23-17-15(10)16(21)18-13(19-17)9-22-14(20)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19,21)
InChIKeyYUCPVWMQOQDABW-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.89
Rot. Bonds4

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate (PubChem CID 2386516) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate
PubChem CID2386516
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate
SMILESCc1sc2nc(COC(=O)Cc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H16N2O3S/c1-10-11(2)23-17-15(10)16(21)18-13(19-17)9-22-14(20)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19,21)
InChIKeyYUCPVWMQOQDABW-UHFFFAOYSA-N
XLogP2.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate (CID 2386516) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate is Cc1sc2nc(COC(=O)Cc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate?
The InChIKey is YUCPVWMQOQDABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-11(2)23-17-15(10)16(21)18-13(19-17)9-22-14(20)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,19,21).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate has a molecular weight of 328.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-phenylacetate is sourced from PubChem (CID 2386516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).