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

C20H23N3O2S2 — CID 20902236

IUPAC2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1CCc1ccccc1)SCC2)N1CCCC1
InChIInChI=1S/C20H23N3O2S2/c24-17(22-10-4-5-11-22)14-27-20-21-16-9-13-26-18(16)19(25)23(20)12-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2
InChIKeyZXKCIPPQGMKQDL-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.85
Rot. Bonds6

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

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 20902236) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID20902236
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1CCc1ccccc1)SCC2)N1CCCC1
InChIInChI=1S/C20H23N3O2S2/c24-17(22-10-4-5-11-22)14-27-20-21-16-9-13-26-18(16)19(25)23(20)12-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2
InChIKeyZXKCIPPQGMKQDL-UHFFFAOYSA-N
XLogP2.85
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 20902236) is 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 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1CCc1ccccc1)SCC2)N1CCCC1.
What is the InChIKey of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZXKCIPPQGMKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c24-17(22-10-4-5-11-22)14-27-20-21-16-9-13-26-18(16)19(25)23(20)12-8-15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2.
What are the key properties of 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
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 401.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 20902236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).