3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one

C22H25N3O2S2 — CID 27375562

IUPAC3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCCCC2)nc2c(-c3ccc(C)cc3)csc2c1=O
InChIInChI=1S/C22H25N3O2S2/c1-3-25-21(27)20-19(17(13-28-20)16-9-7-15(2)8-10-16)23-22(25)29-14-18(26)24-11-5-4-6-12-24/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyQRGFIBNBKCPSKT-UHFFFAOYSA-N
MW427.60 g/mol
LogP4.56
Rot. Bonds5

About 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one

3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one (PubChem CID 27375562) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
PubChem CID27375562
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCC(=O)N2CCCCC2)nc2c(-c3ccc(C)cc3)csc2c1=O
InChIInChI=1S/C22H25N3O2S2/c1-3-25-21(27)20-19(17(13-28-20)16-9-7-15(2)8-10-16)23-22(25)29-14-18(26)24-11-5-4-6-12-24/h7-10,13H,3-6,11-12,14H2,1-2H3
InChIKeyQRGFIBNBKCPSKT-UHFFFAOYSA-N
XLogP4.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 27374571
N-(2-ethyl-6-methylphenyl)-2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 27375258
2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 27375570
N-(2-ethoxyphenyl)-2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 27375274
N-(2,5-dimethoxyphenyl)-2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 27375270
N-(2,4-dimethoxyphenyl)-2-[3-ethyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 27375566
N-benzyl-2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374568
3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrimido[5,4-b]indol-4-one
CID 7501479
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
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-methyl-7-phenylthieno[3,2-d]pyrimidin-4-one
CID 27374423
N-(3-acetylphenyl)-2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374642
N-(1,3-benzodioxol-5-yl)-2-(3-ethyl-4-oxo-7-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 27374639

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one (CID 27375562) is 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one is CCn1c(SCC(=O)N2CCCCC2)nc2c(-c3ccc(C)cc3)csc2c1=O.
What is the InChIKey of 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is QRGFIBNBKCPSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-3-25-21(27)20-19(17(13-28-20)16-9-7-15(2)8-10-16)23-22(25)29-14-18(26)24-11-5-4-6-12-24/h7-10,13H,3-6,11-12,14H2,1-2H3.
What are the key properties of 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one?
3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 427.60 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 27375562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).