5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C24H25N3O2S2 — CID 42928810

IUPAC5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(SCc3cccc4cccnc34)n(CC3CCCO3)c(=O)c12
InChIInChI=1S/C24H25N3O2S2/c1-3-19-15(2)31-22-20(19)23(28)27(13-18-10-6-12-29-18)24(26-22)30-14-17-8-4-7-16-9-5-11-25-21(16)17/h4-5,7-9,11,18H,3,6,10,12-14H2,1-2H3
InChIKeyOQRUEGOXNBPNEX-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.35
Rot. Bonds6

About 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 42928810) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID42928810
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC Name5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2nc(SCc3cccc4cccnc34)n(CC3CCCO3)c(=O)c12
InChIInChI=1S/C24H25N3O2S2/c1-3-19-15(2)31-22-20(19)23(28)27(13-18-10-6-12-29-18)24(26-22)30-14-17-8-4-7-16-9-5-11-25-21(16)17/h4-5,7-9,11,18H,3,6,10,12-14H2,1-2H3
InChIKeyOQRUEGOXNBPNEX-UHFFFAOYSA-N
XLogP5.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylethyl]isoindole-1,3-dione
CID 16511291
2-[5-ethyl-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 51454944
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenyl-N-prop-2-enylacetamide
CID 45354090
2-[5-ethyl-6-methyl-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 55401816
5-ethyl-6-methyl-3-[[(2S)-oxolan-2-yl]methyl]-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 35159818
3-[[(2R)-oxolan-2-yl]methyl]-2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25344240
N-(2-ethyl-6-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071287
2-(naphthalen-1-ylmethylsulfanyl)-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 42972856
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-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 8955732
11-acetyl-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424153
ethyl 5-methyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxo-3-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 4608179
2-[(2-ethoxyphenyl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869185

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 42928810) is 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2nc(SCc3cccc4cccnc34)n(CC3CCCO3)c(=O)c12.
What is the InChIKey of 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OQRUEGOXNBPNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-3-19-15(2)31-22-20(19)23(28)27(13-18-10-6-12-29-18)24(26-22)30-14-17-8-4-7-16-9-5-11-25-21(16)17/h4-5,7-9,11,18H,3,6,10,12-14H2,1-2H3.
What are the key properties of 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 451.62 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-3-(oxolan-2-ylmethyl)-2-(quinolin-8-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42928810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).