ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate

C17H16N2O3S — CID 2196028

IUPACethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)12-5-7-13(8-6-12)19-9-18-15-14(16(19)20)10(2)11(3)23-15/h5-9H,4H2,1-3H3
InChIKeyOIVAIZASOSGZPG-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.24
Rot. Bonds3

About ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate

ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate (PubChem CID 2196028) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate
PubChem CID2196028
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Nameethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-4-22-17(21)12-5-7-13(8-6-12)19-9-18-15-14(16(19)20)10(2)11(3)23-15/h5-9H,4H2,1-3H3
InChIKeyOIVAIZASOSGZPG-UHFFFAOYSA-N
XLogP3.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate?
The IUPAC name of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate (CID 2196028) is ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate?
The canonical SMILES for ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate is CCOC(=O)c1ccc(-n2cnc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate?
The InChIKey is OIVAIZASOSGZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-4-22-17(21)12-5-7-13(8-6-12)19-9-18-15-14(16(19)20)10(2)11(3)23-15/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate?
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate has a molecular weight of 328.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)benzoate is sourced from PubChem (CID 2196028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).