1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate

C17H15ClN2O3S — CID 16539844

IUPAC1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
SMILESCc1sc2nc(C(C)OC(=O)c3ccccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15ClN2O3S/c1-8-10(3)24-16-13(8)15(21)19-14(20-16)9(2)23-17(22)11-6-4-5-7-12(11)18/h4-7,9H,1-3H3,(H,19,20,21)
InChIKeyRKIUPMGFNHBHIS-UHFFFAOYSA-N
MW362.84 g/mol
LogP4.17
Rot. Bonds3

About 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate (PubChem CID 16539844) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate.

Molecular Properties

Compound Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
PubChem CID16539844
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Name1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
SMILESCc1sc2nc(C(C)OC(=O)c3ccccc3Cl)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15ClN2O3S/c1-8-10(3)24-16-13(8)15(21)19-14(20-16)9(2)23-17(22)11-6-4-5-7-12(11)18/h4-7,9H,1-3H3,(H,19,20,21)
InChIKeyRKIUPMGFNHBHIS-UHFFFAOYSA-N
XLogP4.17
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate?
The IUPAC name of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate (CID 16539844) is 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate.
What is the SMILES notation for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate?
The canonical SMILES for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate is Cc1sc2nc(C(C)OC(=O)c3ccccc3Cl)[nH]c(=O)c2c1C.
What is the InChIKey of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate?
The InChIKey is RKIUPMGFNHBHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-8-10(3)24-16-13(8)15(21)19-14(20-16)9(2)23-17(22)11-6-4-5-7-12(11)18/h4-7,9H,1-3H3,(H,19,20,21).
What are the key properties of 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate?
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate has a molecular weight of 362.84 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate is sourced from PubChem (CID 16539844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).