2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one

C23H27N3O2S — CID 51494309

IUPAC2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(C3CCN(C(=O)[C@@H](C)c4ccccc4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H27N3O2S/c1-14-16(3)29-21-20(14)23(28)26(17(4)24-21)19-10-12-25(13-11-19)22(27)15(2)18-8-6-5-7-9-18/h5-9,15,19H,10-13H2,1-4H3/t15-/m0/s1
InChIKeyMKWMRUNQKNENGH-HNNXBMFYSA-N
MW409.56 g/mol
LogP4.35
Rot. Bonds3

About 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one

2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 51494309) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
PubChem CID51494309
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(C)n(C3CCN(C(=O)[C@@H](C)c4ccccc4)CC3)c(=O)c2c1C
InChIInChI=1S/C23H27N3O2S/c1-14-16(3)29-21-20(14)23(28)26(17(4)24-21)19-10-12-25(13-11-19)22(27)15(2)18-8-6-5-7-9-18/h5-9,15,19H,10-13H2,1-4H3/t15-/m0/s1
InChIKeyMKWMRUNQKNENGH-HNNXBMFYSA-N
XLogP4.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one (CID 51494309) is 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(C)n(C3CCN(C(=O)[C@@H](C)c4ccccc4)CC3)c(=O)c2c1C.
What is the InChIKey of 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MKWMRUNQKNENGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-14-16(3)29-21-20(14)23(28)26(17(4)24-21)19-10-12-25(13-11-19)22(27)15(2)18-8-6-5-7-9-18/h5-9,15,19H,10-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one?
2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 409.56 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-3-[1-[(2S)-2-phenylpropanoyl]piperidin-4-yl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51494309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).