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

C25H30ClN3O2S2 — CID 126126890

IUPAC3-(4-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C25H30ClN3O2S2/c1-5-7-20-17(4)22-23(33-20)27-25(29(24(22)31)19-12-10-18(26)11-13-19)32-14-21(30)28-15(2)8-6-9-16(28)3/h10-13,15-16H,5-9,14H2,1-4H3/t15-,16-/m0/s1
InChIKeyUJLMUWYGQDEVIB-HOTGVXAUSA-N
MW504.12 g/mol
LogP6.24
Rot. Bonds6

About 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

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 (PubChem CID 126126890) has the molecular formula C25H30ClN3O2S2 and a molecular weight of 504.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID126126890
Molecular FormulaC25H30ClN3O2S2
Molecular Weight504.12 g/mol
Exact Mass503.15
IUPAC Name3-(4-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C25H30ClN3O2S2/c1-5-7-20-17(4)22-23(33-20)27-25(29(24(22)31)19-12-10-18(26)11-13-19)32-14-21(30)28-15(2)8-6-9-16(28)3/h10-13,15-16H,5-9,14H2,1-4H3/t15-,16-/m0/s1
InChIKeyUJLMUWYGQDEVIB-HOTGVXAUSA-N
XLogP6.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.12
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126118444
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 126128663
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 126121671
ethyl 2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 1049903
N-(3-chlorophenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126119290
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1sc2nc(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)n(-c3ccc(Cl)cc3)c(=O)c2c1C.
What is the InChIKey of 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?
The InChIKey is UJLMUWYGQDEVIB-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H30ClN3O2S2/c1-5-7-20-17(4)22-23(33-20)27-25(29(24(22)31)19-12-10-18(26)11-13-19)32-14-21(30)28-15(2)8-6-9-16(28)3/h10-13,15-16H,5-9,14H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.12 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126126890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).