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

C20H16N2O4S2 — CID 7932741

IUPAC[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate
SMILESC[C@H](OC(=O)COc1ccccc1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H16N2O4S2/c1-12(26-16(23)10-25-13-6-3-2-4-7-13)18-21-19(24)17-14(11-28-20(17)22-18)15-8-5-9-27-15/h2-9,11-12H,10H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyLRFQWSMUTDADPH-LBPRGKRZSA-N
MW412.49 g/mol
LogP4.40
Rot. Bonds6

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

[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate (PubChem CID 7932741) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate
PubChem CID7932741
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate
SMILESC[C@H](OC(=O)COc1ccccc1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C20H16N2O4S2/c1-12(26-16(23)10-25-13-6-3-2-4-7-13)18-21-19(24)17-14(11-28-20(17)22-18)15-8-5-9-27-15/h2-9,11-12H,10H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyLRFQWSMUTDADPH-LBPRGKRZSA-N
XLogP4.40
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-cyclopentylacetate
CID 7932863
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766621
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766623
[(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] cyclopentanecarboxylate
CID 7932821
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7766065
[(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
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7163860
1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 3926184

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] 2-phenoxyacetate?
The IUPAC name of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate (CID 7932741) is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate.
What is the SMILES notation for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate?
The canonical SMILES for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate is C[C@H](OC(=O)COc1ccccc1)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] 2-phenoxyacetate?
The InChIKey is LRFQWSMUTDADPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-12(26-16(23)10-25-13-6-3-2-4-7-13)18-21-19(24)17-14(11-28-20(17)22-18)15-8-5-9-27-15/h2-9,11-12H,10H2,1H3,(H,21,22,24)/t12-/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] 2-phenoxyacetate?
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate has a molecular weight of 412.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2-phenoxyacetate is sourced from PubChem (CID 7932741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).