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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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).