(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

C19H17F2N3O5S — CID 18268596

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESCc1sc2nc(COC(=O)CNC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17F2N3O5S/c1-9-10(2)30-18-15(9)17(27)23-13(24-18)8-28-14(25)7-22-16(26)11-4-3-5-12(6-11)29-19(20)21/h3-6,19H,7-8H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyAYQVXFRTNSILQJ-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.68
Rot. Bonds7

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (PubChem CID 18268596) has the molecular formula C19H17F2N3O5S and a molecular weight of 437.42 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
PubChem CID18268596
Molecular FormulaC19H17F2N3O5S
Molecular Weight437.42 g/mol
Exact Mass437.09
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
SMILESCc1sc2nc(COC(=O)CNC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H17F2N3O5S/c1-9-10(2)30-18-15(9)17(27)23-13(24-18)8-28-14(25)7-22-16(26)11-4-3-5-12(6-11)29-19(20)21/h3-6,19H,7-8H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyAYQVXFRTNSILQJ-UHFFFAOYSA-N
XLogP2.68
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-propan-2-yloxybenzoyl)amino]acetate
CID 18276740
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(2,6-dichlorobenzoyl)amino]acetate
CID 71305169
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-(difluoromethoxy)benzoate
CID 7648017
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-aminoacetate
CID 71305221
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-benzamidoacetate
CID 7649737
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 42970411
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-hydroxybenzoate
CID 2394285
[(1R)-1-(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 26950393
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 3-(4-methoxyphenyl)propanoate
CID 16571305
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-(2,4-dimethylphenyl)sulfanylacetate
CID 16571497
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2126230
[3-(trifluoromethyl)phenyl]methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate
CID 42970121

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate (CID 18268596) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is Cc1sc2nc(COC(=O)CNC(=O)c3cccc(OC(F)F)c3)[nH]c(=O)c2c1C.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
The InChIKey is AYQVXFRTNSILQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O5S/c1-9-10(2)30-18-15(9)17(27)23-13(24-18)8-28-14(25)7-22-16(26)11-4-3-5-12(6-11)29-19(20)21/h3-6,19H,7-8H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate has a molecular weight of 437.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[[3-(difluoromethoxy)benzoyl]amino]acetate is sourced from PubChem (CID 18268596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).