[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate

C19H13FN2O3S2 — CID 7766065

IUPAC[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C19H13FN2O3S2/c1-10(25-19(24)11-4-6-12(20)7-5-11)16-21-17(23)15-13(9-27-18(15)22-16)14-3-2-8-26-14/h2-10H,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeyYAUYKMJHYBZEKU-JTQLQIEISA-N
MW400.46 g/mol
LogP4.77
Rot. Bonds4

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

[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate (PubChem CID 7766065) has the molecular formula C19H13FN2O3S2 and a molecular weight of 400.46 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
PubChem CID7766065
Molecular FormulaC19H13FN2O3S2
Molecular Weight400.46 g/mol
Exact Mass400.04
IUPAC Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
SMILESC[C@H](OC(=O)c1ccc(F)cc1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C19H13FN2O3S2/c1-10(25-19(24)11-4-6-12(20)7-5-11)16-21-17(23)15-13(9-27-18(15)22-16)14-3-2-8-26-14/h2-10H,1H3,(H,21,22,23)/t10-/m0/s1
InChIKeyYAUYKMJHYBZEKU-JTQLQIEISA-N
XLogP4.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methylbenzoate
CID 7956711
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate
CID 7956630
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932753
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932754
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7163860
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766621
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate
CID 7932741
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766623
2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-cyclopentylacetate
CID 7932863

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
The IUPAC name of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate (CID 7766065) is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
The canonical SMILES for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate is C[C@H](OC(=O)c1ccc(F)cc1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
The InChIKey is YAUYKMJHYBZEKU-JTQLQIEISA-N. The full InChI is InChI=1S/C19H13FN2O3S2/c1-10(25-19(24)11-4-6-12(20)7-5-11)16-21-17(23)15-13(9-27-18(15)22-16)14-3-2-8-26-14/h2-10H,1H3,(H,21,22,23)/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate?
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate has a molecular weight of 400.46 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate is sourced from PubChem (CID 7766065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).