ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate

C22H21F2N3O5S — CID 95181841

IUPACethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)C1
InChIInChI=1S/C22H21F2N3O5S/c1-2-32-21(30)13-4-3-6-25(11-13)18(28)12-26-17-5-7-33-19(17)20(29)27(22(26)31)16-9-14(23)8-15(24)10-16/h5,7-10,13H,2-4,6,11-12H2,1H3/t13-/m0/s1
InChIKeyRNUYGKPGMCAHLR-ZDUSSCGKSA-N
MW477.49 g/mol
LogP2.29
Rot. Bonds5

About ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate (PubChem CID 95181841) has the molecular formula C22H21F2N3O5S and a molecular weight of 477.49 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate
PubChem CID95181841
Molecular FormulaC22H21F2N3O5S
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Nameethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)C1
InChIInChI=1S/C22H21F2N3O5S/c1-2-32-21(30)13-4-3-6-25(11-13)18(28)12-26-17-5-7-33-19(17)20(29)27(22(26)31)16-9-14(23)8-15(24)10-16/h5,7-10,13H,2-4,6,11-12H2,1H3/t13-/m0/s1
InChIKeyRNUYGKPGMCAHLR-ZDUSSCGKSA-N
XLogP2.29
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
CID 46924054
ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate
CID 95113560
ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
CID 46923128
ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 33328960
ethyl (3R)-1-[2-(4-oxothieno[3,2-c]pyridin-5-yl)acetyl]piperidine-3-carboxylate
CID 124616460
3-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486171
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46924038
4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 20952422
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
ethyl (3S)-1-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxylate
CID 51565761

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate (CID 95181841) is ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)C1.
What is the InChIKey of ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is RNUYGKPGMCAHLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F2N3O5S/c1-2-32-21(30)13-4-3-6-25(11-13)18(28)12-26-17-5-7-33-19(17)20(29)27(22(26)31)16-9-14(23)8-15(24)10-16/h5,7-10,13H,2-4,6,11-12H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 477.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 95181841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).