benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

C22H17FN2O3S — CID 1192569

IUPACbenzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)n1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C22H17FN2O3S/c1-14(22(27)28-11-15-5-3-2-4-6-15)25-13-24-20-19(21(25)26)18(12-29-20)16-7-9-17(23)10-8-16/h2-10,12-14H,11H2,1H3/t14-/m0/s1
InChIKeyCTADFXGDHQXBIL-AWEZNQCLSA-N
MW408.45 g/mol
LogP4.57
Rot. Bonds5

About benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate

benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (PubChem CID 1192569) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
PubChem CID1192569
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Namebenzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)n1cnc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C22H17FN2O3S/c1-14(22(27)28-11-15-5-3-2-4-6-15)25-13-24-20-19(21(25)26)18(12-29-20)16-7-9-17(23)10-8-16/h2-10,12-14H,11H2,1H3/t14-/m0/s1
InChIKeyCTADFXGDHQXBIL-AWEZNQCLSA-N
XLogP4.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5007663
(2-chlorophenyl)methyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
CID 992376
ethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2791824
benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 731227
N-(2,6-diethylphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 44639432
N-(2-chlorophenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 16805574
propan-2-yl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 3600213
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
2-methylpropyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5207784
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241
(2S)-N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 40842452
butyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5192021

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate (CID 1192569) is benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is C[C@@H](C(=O)OCc1ccccc1)n1cnc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
The InChIKey is CTADFXGDHQXBIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-14(22(27)28-11-15-5-3-2-4-6-15)25-13-24-20-19(21(25)26)18(12-29-20)16-7-9-17(23)10-8-16/h2-10,12-14H,11H2,1H3/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate?
benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate has a molecular weight of 408.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate is sourced from PubChem (CID 1192569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).