6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C21H25N3O2S2 — CID 4053543

IUPAC6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCC3)n(CCc3ccccc3)c(=O)c2S1
InChIInChI=1S/C21H25N3O2S2/c1-15-13-17-19(28-15)20(26)24(12-9-16-7-3-2-4-8-16)21(22-17)27-14-18(25)23-10-5-6-11-23/h2-4,7-8,15H,5-6,9-14H2,1H3
InChIKeyCIEBIONBRSEYHC-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.24
Rot. Bonds6

About 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 4053543) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID4053543
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCC1Cc2nc(SCC(=O)N3CCCC3)n(CCc3ccccc3)c(=O)c2S1
InChIInChI=1S/C21H25N3O2S2/c1-15-13-17-19(28-15)20(26)24(12-9-16-7-3-2-4-8-16)21(22-17)27-14-18(25)23-10-5-6-11-23/h2-4,7-8,15H,5-6,9-14H2,1H3
InChIKeyCIEBIONBRSEYHC-UHFFFAOYSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 4053543) is 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CC1Cc2nc(SCC(=O)N3CCCC3)n(CCc3ccccc3)c(=O)c2S1.
What is the InChIKey of 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is CIEBIONBRSEYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-15-13-17-19(28-15)20(26)24(12-9-16-7-3-2-4-8-16)21(22-17)27-14-18(25)23-10-5-6-11-23/h2-4,7-8,15H,5-6,9-14H2,1H3.
What are the key properties of 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 415.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4053543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).