2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C22H23N3O2S2 — CID 42969073

IUPAC2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC(C)C(=O)N2CCCC2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H23N3O2S2/c1-3-11-25-21(27)18-17(16-9-5-4-6-10-16)14-28-19(18)23-22(25)29-15(2)20(26)24-12-7-8-13-24/h3-6,9-10,14-15H,1,7-8,11-13H2,2H3
InChIKeyWSTPDANBYUKJRR-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.41
Rot. Bonds6

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

2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42969073) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID42969073
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SC(C)C(=O)N2CCCC2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H23N3O2S2/c1-3-11-25-21(27)18-17(16-9-5-4-6-10-16)14-28-19(18)23-22(25)29-15(2)20(26)24-12-7-8-13-24/h3-6,9-10,14-15H,1,7-8,11-13H2,2H3
InChIKeyWSTPDANBYUKJRR-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
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-oxo-2-piperidin-1-ylethyl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 40914153
N-(4-ethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641130
N-(3,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641113
N-(2,5-dimethylphenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641127
N-(2,5-dichlorophenyl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 44641112
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
N-(3-methylbutan-2-yl)-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4876394
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-phenoxyphenyl)propanamide
CID 44640427
ethyl 1-[(2S)-2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 29459076
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-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2450514
2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 44640440

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 42969073) is 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SC(C)C(=O)N2CCCC2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WSTPDANBYUKJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-3-11-25-21(27)18-17(16-9-5-4-6-10-16)14-28-19(18)23-22(25)29-15(2)20(26)24-12-7-8-13-24/h3-6,9-10,14-15H,1,7-8,11-13H2,2H3.
What are the key properties of 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 425.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanyl-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42969073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).