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

C17H15FN2O3S — CID 7374633

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15FN2O3S/c1-8-10(3)24-16-13(8)15(21)19-14(20-16)9(2)23-17(22)11-4-6-12(18)7-5-11/h4-7,9H,1-3H3,(H,19,20,21)/t9-/m1/s1
InChIKeyWYROWFURXNJOOG-SECBINFHSA-N
MW346.38 g/mol
LogP3.66
Rot. Bonds3

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

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate (PubChem CID 7374633) has the molecular formula C17H15FN2O3S and a molecular weight of 346.38 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
PubChem CID7374633
Molecular FormulaC17H15FN2O3S
Molecular Weight346.38 g/mol
Exact Mass346.08
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3ccc(F)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H15FN2O3S/c1-8-10(3)24-16-13(8)15(21)19-14(20-16)9(2)23-17(22)11-4-6-12(18)7-5-11/h4-7,9H,1-3H3,(H,19,20,21)/t9-/m1/s1
InChIKeyWYROWFURXNJOOG-SECBINFHSA-N
XLogP3.66
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate with MolForge

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Related Compounds

[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-dimethylbenzoate
CID 7761563
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 30475156
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluoro-3-(trifluoromethyl)benzoate
CID 97002862
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7542383
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3,4-dimethoxybenzoate
CID 16525009
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 7648824
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-diethoxybenzoate
CID 7956702
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(difluoromethoxy)benzoate
CID 7648017
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methoxybenzoate
CID 7247416
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate (CID 7374633) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate is Cc1sc2nc([C@@H](C)OC(=O)c3ccc(F)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
The InChIKey is WYROWFURXNJOOG-SECBINFHSA-N. The full InChI is InChI=1S/C17H15FN2O3S/c1-8-10(3)24-16-13(8)15(21)19-14(20-16)9(2)23-17(22)11-4-6-12(18)7-5-11/h4-7,9H,1-3H3,(H,19,20,21)/t9-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate has a molecular weight of 346.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate is sourced from PubChem (CID 7374633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).