ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

C23H26N4O3S — CID 27818310

IUPACethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)Nc4ccccc4)CC3)c2c1C
InChIInChI=1S/C23H26N4O3S/c1-4-30-23(29)19-14(2)18-20(24-15(3)25-22(18)31-19)27-12-10-16(11-13-27)21(28)26-17-8-6-5-7-9-17/h5-9,16H,4,10-13H2,1-3H3,(H,26,28)
InChIKeyJTZPGECSPNNSEF-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.34
Rot. Bonds5

About ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27818310) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID27818310
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nameethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)Nc4ccccc4)CC3)c2c1C
InChIInChI=1S/C23H26N4O3S/c1-4-30-23(29)19-14(2)18-20(24-15(3)25-22(18)31-19)27-12-10-16(11-13-27)21(28)26-17-8-6-5-7-9-17/h5-9,16H,4,10-13H2,1-3H3,(H,26,28)
InChIKeyJTZPGECSPNNSEF-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 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 31257758
ethyl 2,5-dimethyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4097687
ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 97029211
1-(6-ethoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)azetidine-3-carboxylic acid
CID 122064581
ethyl 4-(4-benzoylpiperidin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26035246
ethyl 4-[(3R)-3-hydroxypiperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 35885013
ethyl 2,5-dimethyl-4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133422934
ethyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133344469
ethyl 2,5-dimethyl-4-(5-oxo-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 17417423
ethyl 4-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 46571594
ethyl 5-methyl-4-[4-[[(2R)-3-methylbutan-2-yl]carbamoyl]piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 97029215
ethyl 2-(2-methoxy-2-oxoethyl)-5-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 6615484

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 27818310) is ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)Nc4ccccc4)CC3)c2c1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JTZPGECSPNNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-30-23(29)19-14(2)18-20(24-15(3)25-22(18)31-19)27-12-10-16(11-13-27)21(28)26-17-8-6-5-7-9-17/h5-9,16H,4,10-13H2,1-3H3,(H,26,28).
What are the key properties of ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate 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 2,5-dimethyl-4-[4-(phenylcarbamoyl)piperidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27818310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).