ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate

C18H18N2O3S — CID 731327

IUPACethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)[C@H](CC)n1cnc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C18H18N2O3S/c1-3-14(18(22)23-4-2)20-11-19-16-15(17(20)21)13(10-24-16)12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyUCLRRRGJUCQHHV-AWEZNQCLSA-N
MW342.42 g/mol
LogP3.64
Rot. Bonds5

About ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate

ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate (PubChem CID 731327) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
PubChem CID731327
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)[C@H](CC)n1cnc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C18H18N2O3S/c1-3-14(18(22)23-4-2)20-11-19-16-15(17(20)21)13(10-24-16)12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3/t14-/m0/s1
InChIKeyUCLRRRGJUCQHHV-AWEZNQCLSA-N
XLogP3.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4991600
propyl 2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 44636187
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
2-methylpropyl 2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5191758
methyl (2R)-2-[4-oxo-5-(4-propoxyphenyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 7674415
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167220
methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525479
(2R)-2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 724890
(2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
CID 992376

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
The IUPAC name of ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate (CID 731327) is ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate.
What is the SMILES notation for ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
The canonical SMILES for ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate is CCOC(=O)[C@H](CC)n1cnc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
The InChIKey is UCLRRRGJUCQHHV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-14(18(22)23-4-2)20-11-19-16-15(17(20)21)13(10-24-16)12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate?
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate has a molecular weight of 342.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 731327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).