[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C23H26N4O4S — CID 55373611

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1
InChIInChI=1S/C23H26N4O4S/c1-14-15(2)32-22-20(14)21(24-13-25-22)27-9-7-16(8-10-27)23(29)31-12-19(28)26-17-5-4-6-18(11-17)30-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,26,28)
InChIKeyRMKMXFNROMJLJY-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.72
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 55373611) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID55373611
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1
InChIInChI=1S/C23H26N4O4S/c1-14-15(2)32-22-20(14)21(24-13-25-22)27-9-7-16(8-10-27)23(29)31-12-19(28)26-17-5-4-6-18(11-17)30-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,26,28)
InChIKeyRMKMXFNROMJLJY-UHFFFAOYSA-N
XLogP3.72
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55573149
2-chloroprop-2-enyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24523683
[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
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N'-[2-(4-methoxyphenoxy)acetyl]piperidine-4-carbohydrazide
CID 25162448
2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561335
N-[3-(diethylaminomethyl)phenyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 38748570
N-(3-chloro-4-methoxyphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30274478
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 55396763
[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7536388
N-(3-methoxyphenyl)-6-methyl-4-[(3R)-3-methylpiperidin-1-yl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 95050557
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24684493

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 55373611) is [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is COc1cccc(NC(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is RMKMXFNROMJLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-14-15(2)32-22-20(14)21(24-13-25-22)27-9-7-16(8-10-27)23(29)31-12-19(28)26-17-5-4-6-18(11-17)30-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,26,28).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 55373611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).