2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one

C21H19N3O3S2 — CID 24558999

IUPAC2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccc(N3CCCC3=O)c2)nc2ccsc2c1=O
InChIInChI=1S/C21H19N3O3S2/c1-2-9-24-20(27)19-16(8-11-28-19)22-21(24)29-13-17(25)14-5-3-6-15(12-14)23-10-4-7-18(23)26/h2-3,5-6,8,11-12H,1,4,7,9-10,13H2
InChIKeyMUSATKYZQCPKHN-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.75
Rot. Bonds7

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

2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (PubChem CID 24558999) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
PubChem CID24558999
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
SMILESC=CCn1c(SCC(=O)c2cccc(N3CCCC3=O)c2)nc2ccsc2c1=O
InChIInChI=1S/C21H19N3O3S2/c1-2-9-24-20(27)19-16(8-11-28-19)22-21(24)29-13-17(25)14-5-3-6-15(12-14)23-10-4-7-18(23)26/h2-3,5-6,8,11-12H,1,4,7,9-10,13H2
InChIKeyMUSATKYZQCPKHN-UHFFFAOYSA-N
XLogP3.75
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24622988
2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558937
2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 41176724
2-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 24558940
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 16537905
1-[3-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 24500099
(2R)-N-cyclopentyl-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 41176732
1-[3-[2-(1-adamantylsulfanyl)acetyl]phenyl]pyrrolidin-2-one
CID 8513753
1-[3-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]phenyl]pyrrolidin-2-one
CID 24500326
(2S)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880465
3-(2-oxopyrrolidin-1-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78813579
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 17451831

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one (CID 24558999) is 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cccc(N3CCCC3=O)c2)nc2ccsc2c1=O.
What is the InChIKey of 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is MUSATKYZQCPKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-2-9-24-20(27)19-16(8-11-28-19)22-21(24)29-13-17(25)14-5-3-6-15(12-14)23-10-4-7-18(23)26/h2-3,5-6,8,11-12H,1,4,7,9-10,13H2.
What are the key properties of 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one?
2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 425.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]sulfanyl-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 24558999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).