2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C25H31N3O2S2 — CID 126116014

IUPAC2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)n(-c3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C25H31N3O2S2/c1-6-20-18(5)22-23(32-20)26-25(28(24(22)30)19-12-10-15(2)11-13-19)31-14-21(29)27-16(3)8-7-9-17(27)4/h10-13,16-17H,6-9,14H2,1-5H3/t16-,17+
InChIKeyJJIMJRREQFQRBB-CALCHBBNSA-N
MW469.68 g/mol
LogP5.51
Rot. Bonds5

About 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 126116014) has the molecular formula C25H31N3O2S2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID126116014
Molecular FormulaC25H31N3O2S2
Molecular Weight469.68 g/mol
Exact Mass469.19
IUPAC Name2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)n(-c3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C25H31N3O2S2/c1-6-20-18(5)22-23(32-20)26-25(28(24(22)30)19-12-10-15(2)11-13-19)31-14-21(29)27-16(3)8-7-9-17(27)4/h10-13,16-17H,6-9,14H2,1-5H3/t16-,17+
InChIKeyJJIMJRREQFQRBB-CALCHBBNSA-N
XLogP5.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.68
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126126890
N-(2,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126121674
N-(3,4-dimethylphenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118762
N-(2,3-dichlorophenyl)-2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126119433
2-[6-ethyl-5-methyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126124501
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 126118901
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4645163
3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3586237
2-[6-ethyl-3-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 2396290
2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 126121415
6-ethyl-3-(3-methoxyphenyl)-5-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4540419

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 126116014) is 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SCC(=O)N3[C@H](C)CCC[C@@H]3C)n(-c3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JJIMJRREQFQRBB-CALCHBBNSA-N. The full InChI is InChI=1S/C25H31N3O2S2/c1-6-20-18(5)22-23(32-20)26-25(28(24(22)30)19-12-10-15(2)11-13-19)31-14-21(29)27-16(3)8-7-9-17(27)4/h10-13,16-17H,6-9,14H2,1-5H3/t16-,17+.
What are the key properties of 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 469.68 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-ethyl-5-methyl-3-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126116014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).