[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

C24H19F2N3O5S — CID 26950393

IUPAC[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C24H19F2N3O5S/c1-13(33-18(30)11-27-21(31)15-8-5-9-16(10-15)34-24(25)26)20-28-22(32)19-17(12-35-23(19)29-20)14-6-3-2-4-7-14/h2-10,12-13,24H,11H2,1H3,(H,27,31)(H,28,29,32)/t13-/m1/s1
InChIKeyONUAOBPWFXBNIA-CYBMUJFWSA-N
MW499.50 g/mol
LogP4.29
Rot. Bonds8

About [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 26950393) has the molecular formula C24H19F2N3O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID26950393
Molecular FormulaC24H19F2N3O5S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C24H19F2N3O5S/c1-13(33-18(30)11-27-21(31)15-8-5-9-16(10-15)34-24(25)26)20-28-22(32)19-17(12-35-23(19)29-20)14-6-3-2-4-7-14/h2-10,12-13,24H,11H2,1H3,(H,27,31)(H,28,29,32)/t13-/m1/s1
InChIKeyONUAOBPWFXBNIA-CYBMUJFWSA-N
XLogP4.29
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-phenoxyacetate
CID 7932741
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 18268596
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2120541
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-methylbenzoate
CID 7956711
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 51875156
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7956660
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7766065
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
[(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-3H-quinazolin-2-yl)ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 135797197

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 26950393) is [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is C[C@@H](OC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is ONUAOBPWFXBNIA-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H19F2N3O5S/c1-13(33-18(30)11-27-21(31)15-8-5-9-16(10-15)34-24(25)26)20-28-22(32)19-17(12-35-23(19)29-20)14-6-3-2-4-7-14/h2-10,12-13,24H,11H2,1H3,(H,27,31)(H,28,29,32)/t13-/m1/s1.
What are the key properties of [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 499.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 26950393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).