5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C31H28FN3O2S2 — CID 2132872

About 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2132872) has the molecular formula C31H28FN3O2S2 and a molecular weight of 557.72 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 2132872
• Molecular Formula: C31H28FN3O2S2
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.16
• IUPAC Name: 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2scc(-c3ccc(C)c(C)c3)c2c1=O
• InChI: InChI=1S/C31H28FN3O2S2/c1-6-13-34-30(37)28-24(22-12-11-18(2)19(3)14-22)16-38-29(28)33-31(34)39-17-27(36)23-15-20(4)35(21(23)5)26-10-8-7-9-25(26)32/h6-12,14-16H,1,13,17H2,2-5H3
• InChIKey: DSAHORBKFCAJSB-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 56.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2132872) is 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nc2scc(-c3ccc(C)c(C)c3)c2c1=O.

What is the InChIKey of 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is DSAHORBKFCAJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O2S2/c1-6-13-34-30(37)28-24(22-12-11-18(2)19(3)14-22)16-38-29(28)33-31(34)39-17-27(36)23-15-20(4)35(21(23)5)26-10-8-7-9-25(26)32/h6-12,14-16H,1,13,17H2,2-5H3.

What are the key properties of 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?

5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 557.72 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2132872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).