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

C21H18N2O3S2 — CID 7956630

IUPAC[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C21H18N2O3S2/c1-11-6-7-14(12(2)9-11)21(25)26-13(3)18-22-19(24)17-15(10-28-20(17)23-18)16-5-4-8-27-16/h4-10,13H,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyYNPVPVWBLXMKSQ-ZDUSSCGKSA-N
MW410.52 g/mol
LogP5.25
Rot. Bonds4

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

[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate (PubChem CID 7956630) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate
PubChem CID7956630
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)c1
InChIInChI=1S/C21H18N2O3S2/c1-11-6-7-14(12(2)9-11)21(25)26-13(3)18-22-19(24)17-15(10-28-20(17)23-18)16-5-4-8-27-16/h4-10,13H,1-3H3,(H,22,23,24)/t13-/m0/s1
InChIKeyYNPVPVWBLXMKSQ-ZDUSSCGKSA-N
XLogP5.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-hydroxy-4-methylbenzoate
CID 7163860
[(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] 4-fluorobenzoate
CID 7766065
[(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] butanoate
CID 7766157
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-but-2-enoate
CID 7932754
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-(methylamino)-5-nitrobenzoate
CID 40939321
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821
1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 3926184
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (E)-3-phenylprop-2-enoate
CID 7766621
[(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] (E)-3-phenylprop-2-enoate
CID 7766623

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] 2,4-dimethylbenzoate?
The IUPAC name of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate (CID 7956630) is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)c(C)c1.
What is the InChIKey of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate?
The InChIKey is YNPVPVWBLXMKSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-11-6-7-14(12(2)9-11)21(25)26-13(3)18-22-19(24)17-15(10-28-20(17)23-18)16-5-4-8-27-16/h4-10,13H,1-3H3,(H,22,23,24)/t13-/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] 2,4-dimethylbenzoate?
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,4-dimethylbenzoate has a molecular weight of 410.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2,4-dimethylbenzoate is sourced from PubChem (CID 7956630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).