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

C23H17N3O5S4 — CID 3926184

IUPAC1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C23H17N3O5S4/c1-13(20-24-21(27)19-15(12-34-22(19)25-20)17-8-4-10-32-17)31-23(28)14-6-2-3-7-16(14)26-35(29,30)18-9-5-11-33-18/h2-13,26H,1H3,(H,24,25,27)
InChIKeyCYWYNISFSXTVKQ-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.49
Rot. Bonds7

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

1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 3926184) has the molecular formula C23H17N3O5S4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID3926184
Molecular FormulaC23H17N3O5S4
Molecular Weight543.67 g/mol
Exact Mass543.01
IUPAC Name1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C23H17N3O5S4/c1-13(20-24-21(27)19-15(12-34-22(19)25-20)17-8-4-10-32-17)31-23(28)14-6-2-3-7-16(14)26-35(29,30)18-9-5-11-33-18/h2-13,26H,1H3,(H,24,25,27)
InChIKeyCYWYNISFSXTVKQ-UHFFFAOYSA-N
XLogP5.49
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(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
[(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] 2-(methylamino)-5-nitrobenzoate
CID 40939321
[(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-phenoxyacetate
CID 7932741
[(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] cyclopentanecarboxylate
CID 7932821
[(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)-3-phenylprop-2-enoate
CID 7766621

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate (CID 3926184) is 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate is CC(OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is CYWYNISFSXTVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5S4/c1-13(20-24-21(27)19-15(12-34-22(19)25-20)17-8-4-10-32-17)31-23(28)14-6-2-3-7-16(14)26-35(29,30)18-9-5-11-33-18/h2-13,26H,1H3,(H,24,25,27).
What are the key properties of 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate?
1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 543.67 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 3926184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).