ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C23H26N4O3S — CID 24981791

IUPACethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C23H26N4O3S/c1-4-30-23(29)17-7-5-6-8-18(17)26-21(28)16-9-11-27(12-10-16)20-19-14(2)15(3)31-22(19)25-13-24-20/h5-8,13,16H,4,9-12H2,1-3H3,(H,26,28)
InChIKeyNRZABGWKKXEOFK-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.34
Rot. Bonds5

About ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 24981791) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID24981791
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nameethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C23H26N4O3S/c1-4-30-23(29)17-7-5-6-8-18(17)26-21(28)16-9-11-27(12-10-16)20-19-14(2)15(3)31-22(19)25-13-24-20/h5-8,13,16H,4,9-12H2,1-3H3,(H,26,28)
InChIKeyNRZABGWKKXEOFK-UHFFFAOYSA-N
XLogP4.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 26448184
methyl 3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-2-hydroxybenzoate
CID 56543060
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 18274285
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-(2-fluorobenzoyl)piperidine-4-carbohydrazide
CID 30275952
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
N-(2-amino-2-methylpropyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
CID 119629198
ethyl 2-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 4150030
N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 38748570
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-[2-(4-methoxyphenoxy)acetyl]piperidine-4-carbohydrazide
CID 25162448
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 30273244

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 24981791) is ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1.
What is the InChIKey of ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is NRZABGWKKXEOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-30-23(29)17-7-5-6-8-18(17)26-21(28)16-9-11-27(12-10-16)20-19-14(2)15(3)31-22(19)25-13-24-20/h5-8,13,16H,4,9-12H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 438.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 24981791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).