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

C22H21F2N3O5S — CID 46924054

IUPACethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)CC1
InChIInChI=1S/C22H21F2N3O5S/c1-2-32-21(30)13-3-6-25(7-4-13)18(28)12-26-17-5-8-33-19(17)20(29)27(22(26)31)16-10-14(23)9-15(24)11-16/h5,8-11,13H,2-4,6-7,12H2,1H3
InChIKeyUVBREHVJQQSBFJ-UHFFFAOYSA-N
MW477.49 g/mol
LogP2.29
Rot. Bonds5

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

ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 46924054) has the molecular formula C22H21F2N3O5S and a molecular weight of 477.49 g/mol. Its IUPAC name is ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID46924054
Molecular FormulaC22H21F2N3O5S
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Nameethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)CC1
InChIInChI=1S/C22H21F2N3O5S/c1-2-32-21(30)13-3-6-25(7-4-13)18(28)12-26-17-5-8-33-19(17)20(29)27(22(26)31)16-10-14(23)9-15(24)11-16/h5,8-11,13H,2-4,6-7,12H2,1H3
InChIKeyUVBREHVJQQSBFJ-UHFFFAOYSA-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

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

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Related Compounds

ethyl (3S)-1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-3-carboxylate
CID 95181841
ethyl 1-[2-[3-[(3,4-dimethylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate
CID 46923128
2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46924038
ethyl 1-[2-(4-methyl-2,3-dioxoquinoxalin-1-yl)acetyl]piperidine-4-carboxylate
CID 46356947
2-[3-(3,5-dimethoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 15992329
ethyl 1-[2-(6-fluoroindol-1-yl)acetyl]piperidine-4-carboxylate
CID 29139436
ethyl 1-[2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1-yl]acetyl]piperidine-4-carboxylate
CID 51368784
N-(5-chloro-2-methoxyphenyl)-2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46924072
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-(7-fluoro-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 40743560
ethyl 1-[2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetyl]piperidine-4-carboxylate
CID 51046827
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate (CID 46924054) is ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)CC1.
What is the InChIKey of ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is UVBREHVJQQSBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O5S/c1-2-32-21(30)13-3-6-25(7-4-13)18(28)12-26-17-5-8-33-19(17)20(29)27(22(26)31)16-10-14(23)9-15(24)11-16/h5,8-11,13H,2-4,6-7,12H2,1H3.
What are the key properties of ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-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 1-[2-[3-(3,5-difluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 46924054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).