ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate

C18H19FN2O3S2 — CID 2058799

IUPACethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C18H19FN2O3S2/c1-3-14(17(23)24-4-2)26-18-20-13-9-10-25-15(13)16(22)21(18)12-7-5-11(19)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyBYWIYXPOWWWDGL-AWEZNQCLSA-N
MW394.49 g/mol
LogP3.45
Rot. Bonds6

About ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate

ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate (PubChem CID 2058799) has the molecular formula C18H19FN2O3S2 and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
PubChem CID2058799
Molecular FormulaC18H19FN2O3S2
Molecular Weight394.49 g/mol
Exact Mass394.08
IUPAC Nameethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2
InChIInChI=1S/C18H19FN2O3S2/c1-3-14(17(23)24-4-2)26-18-20-13-9-10-25-15(13)16(22)21(18)12-7-5-11(19)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyBYWIYXPOWWWDGL-AWEZNQCLSA-N
XLogP3.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate with MolForge

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Related Compounds

methyl (2S)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 2058792
methyl (2R)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7507131
ethyl (2S)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7503129
ethyl (2S)-2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158585
ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158540
ethyl (2R)-2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158539
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
2-butan-2-ylsulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3403301
N-(3,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155384
2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 756739
3-(4-methoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3264083

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate (CID 2058799) is ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate is CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2.
What is the InChIKey of ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
The InChIKey is BYWIYXPOWWWDGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19FN2O3S2/c1-3-14(17(23)24-4-2)26-18-20-13-9-10-25-15(13)16(22)21(18)12-7-5-11(19)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate?
ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate has a molecular weight of 394.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 2058799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).