ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C23H32N4O4S — CID 97029211

IUPACethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c2c1C
InChIInChI=1S/C23H32N4O4S/c1-6-30-23(29)19-15(4)18-20(24-16(5)25-21(18)32-19)26-9-7-17(8-10-26)22(28)27-11-13(2)31-14(3)12-27/h13-14,17H,6-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyFVVGGNJYGZZTCB-KBPBESRZSA-N
MW460.60 g/mol
LogP3.34
Rot. Bonds4

About ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 97029211) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID97029211
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nameethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c2c1C
InChIInChI=1S/C23H32N4O4S/c1-6-30-23(29)19-15(4)18-20(24-16(5)25-21(18)32-19)26-9-7-17(8-10-26)22(28)27-11-13(2)31-14(3)12-27/h13-14,17H,6-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyFVVGGNJYGZZTCB-KBPBESRZSA-N
XLogP3.34
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 97029211) is ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)N4C[C@H](C)O[C@@H](C)C4)CC3)c2c1C.
What is the InChIKey of ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FVVGGNJYGZZTCB-KBPBESRZSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-6-30-23(29)19-15(4)18-20(24-16(5)25-21(18)32-19)26-9-7-17(8-10-26)22(28)27-11-13(2)31-14(3)12-27/h13-14,17H,6-12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 97029211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).