6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

C25H31N3O2S2 — CID 4645163

IUPAC6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)N3CCC(C)CC3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C25H31N3O2S2/c1-5-20-18(4)22-23(32-20)26-25(31-15-21(29)27-12-10-17(3)11-13-27)28(24(22)30)14-19-8-6-16(2)7-9-19/h6-9,17H,5,10-15H2,1-4H3
InChIKeyQIJDEMCSFLYURG-UHFFFAOYSA-N
MW469.68 g/mol
LogP5.04
Rot. Bonds6

About 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one

6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4645163) has the molecular formula C25H31N3O2S2 and a molecular weight of 469.68 g/mol. Its IUPAC name is 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID4645163
Molecular FormulaC25H31N3O2S2
Molecular Weight469.68 g/mol
Exact Mass469.19
IUPAC Name6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(SCC(=O)N3CCC(C)CC3)n(Cc3ccc(C)cc3)c(=O)c2c1C
InChIInChI=1S/C25H31N3O2S2/c1-5-20-18(4)22-23(32-20)26-25(31-15-21(29)27-12-10-17(3)11-13-27)28(24(22)30)14-19-8-6-16(2)7-9-19/h6-9,17H,5,10-15H2,1-4H3
InChIKeyQIJDEMCSFLYURG-UHFFFAOYSA-N
XLogP5.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.68
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-3-[6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 24573326
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 4209255
6-ethyl-5-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 55516971
6-ethyl-5-methyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18085493
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-(1-oxo-1-phenylpropan-2-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 5236608
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-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378
4-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770848
3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
10-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-11-[[(2S)-oxolan-2-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2561301
3-ethyl-5,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 84602913
ethyl 2-[2-(butylamino)-2-oxoethyl]sulfanyl-5-methyl-3-[(4-methylphenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3640977

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(SCC(=O)N3CCC(C)CC3)n(Cc3ccc(C)cc3)c(=O)c2c1C.
What is the InChIKey of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is QIJDEMCSFLYURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S2/c1-5-20-18(4)22-23(32-20)26-25(31-15-21(29)27-12-10-17(3)11-13-27)28(24(22)30)14-19-8-6-16(2)7-9-19/h6-9,17H,5,10-15H2,1-4H3.
What are the key properties of 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one?
6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 469.68 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-3-[(4-methylphenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4645163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).