ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C26H24FN3O7S2 — CID 2527887

IUPACethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C26H24FN3O7S2/c1-5-36-26(33)21-14(3)20-23(31)28-22(29-24(20)38-21)15(4)37-25(32)16-9-11-17(12-10-16)30-39(34,35)19-8-6-7-18(27)13(19)2/h6-12,15,30H,5H2,1-4H3,(H,28,29,31)/t15-/m1/s1
InChIKeyHXMNUXIJLZSJKG-OAHLLOKOSA-N
MW573.62 g/mol
LogP4.64
Rot. Bonds8

About ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2527887) has the molecular formula C26H24FN3O7S2 and a molecular weight of 573.62 g/mol. Its IUPAC name is ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2527887
Molecular FormulaC26H24FN3O7S2
Molecular Weight573.62 g/mol
Exact Mass573.10
IUPAC Nameethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4C)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C26H24FN3O7S2/c1-5-36-26(33)21-14(3)20-23(31)28-22(29-24(20)38-21)15(4)37-25(32)16-9-11-17(12-10-16)30-39(34,35)19-8-6-7-18(27)13(19)2/h6-12,15,30H,5H2,1-4H3,(H,28,29,31)/t15-/m1/s1
InChIKeyHXMNUXIJLZSJKG-OAHLLOKOSA-N
XLogP4.64
TPSA144.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(1S)-1-(4-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7374659
ethyl 2-[(1R)-1-(3,5-dimethylbenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932891
ethyl 2-[(1S)-1-(3-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7648070
ethyl 2-[1-[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 4966429
ethyl 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427
ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247426
ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18777666
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 30475156
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
ethyl 5-methyl-4-oxo-2-[(1S)-1-(2-phenoxyacetyl)oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932740
ethyl 2-[(1R)-1-(2-methoxyacetyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7649363
ethyl 5-methyl-4-oxo-2-[(1S)-1-(pyrazine-2-carbonyloxy)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7648059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 2527887) is ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3ccc(NS(=O)(=O)c4cccc(F)c4C)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HXMNUXIJLZSJKG-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24FN3O7S2/c1-5-36-26(33)21-14(3)20-23(31)28-22(29-24(20)38-21)15(4)37-25(32)16-9-11-17(12-10-16)30-39(34,35)19-8-6-7-18(27)13(19)2/h6-12,15,30H,5H2,1-4H3,(H,28,29,31)/t15-/m1/s1.
What are the key properties of ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 573.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R)-1-[4-[(3-fluoro-2-methylphenyl)sulfonylamino]benzoyl]oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2527887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).