ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

C21H23N3O2S — CID 9280165

IUPACethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1
InChIInChI=1S/C21H23N3O2S/c1-3-26-21(25)16-8-10-24(11-9-16)19-18-17(12-27-20(18)23-13-22-19)15-6-4-14(2)5-7-15/h4-7,12-13,16H,3,8-11H2,1-2H3
InChIKeyUKCDBYIXLZOQMN-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.45
Rot. Bonds4

About ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 9280165) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID9280165
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Nameethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1
InChIInChI=1S/C21H23N3O2S/c1-3-26-21(25)16-8-10-24(11-9-16)19-18-17(12-27-20(18)23-13-22-19)15-6-4-14(2)5-7-15/h4-7,12-13,16H,3,8-11H2,1-2H3
InChIKeyUKCDBYIXLZOQMN-UHFFFAOYSA-N
XLogP4.45
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 2457611
2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561335
2-[[1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]cyclohexan-1-ol
CID 24885451
ethyl 1-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]piperidine-4-carboxylate
CID 27555421
(2S)-1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 9113223
5-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 1186225
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
(2-oxo-2-pyrrolidin-1-ylethyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606723
ethyl 1-[5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxylate
CID 5144922
4-(4-methylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 675438
ethyl 1-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperidine-4-carboxylate
CID 1462076
5-(4-methylphenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 53239860

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (CID 9280165) is ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1.
What is the InChIKey of ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is UKCDBYIXLZOQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-3-26-21(25)16-8-10-24(11-9-16)19-18-17(12-27-20(18)23-13-22-19)15-6-4-14(2)5-7-15/h4-7,12-13,16H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 9280165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).