2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C22H23N3O2S2 — CID 40914153

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H23N3O2S2/c1-2-11-25-21(27)19-17(16-9-5-3-6-10-16)14-28-20(19)23-22(25)29-15-18(26)24-12-7-4-8-13-24/h2-3,5-6,9-10,14H,1,4,7-8,11-13,15H2
InChIKeyAFHWHROGNRLLCD-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.42
Rot. Bonds6

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 40914153) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID40914153
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H23N3O2S2/c1-2-11-25-21(27)19-17(16-9-5-3-6-10-16)14-28-20(19)23-22(25)29-15-18(26)24-12-7-4-8-13-24/h2-3,5-6,9-10,14H,1,4,7-8,11-13,15H2
InChIKeyAFHWHROGNRLLCD-UHFFFAOYSA-N
XLogP4.42
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42963782
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 42969073
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914055
N-cyclohexyl-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16541462
5-(4-methylphenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 3999789
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
5-phenyl-3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 41479953
N-(2-fluorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 985293
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 40914039
3-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-oxazolidin-2-one
CID 36572282
2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2450514

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 40914153) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)N2CCCCC2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is AFHWHROGNRLLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-2-11-25-21(27)19-17(16-9-5-3-6-10-16)14-28-20(19)23-22(25)29-15-18(26)24-12-7-4-8-13-24/h2-3,5-6,9-10,14H,1,4,7-8,11-13,15H2.
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.58 g/mol, XLogP of 4.42, 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-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40914153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).