2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one

C33H23ClF3N3O2S2 — CID 4665758

About 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one

2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 4665758) has the molecular formula C33H23ClF3N3O2S2 and a molecular weight of 650.15 g/mol. Its IUPAC name is 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 4665758
• Molecular Formula: C33H23ClF3N3O2S2
• Molecular Weight: 650.15 g/mol
• Exact Mass: 649.09
• IUPAC Name: 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc(C(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C33H23ClF3N3O2S2/c1-19-15-24(20(2)39(19)23-13-14-27(34)26(16-23)33(35,36)37)28(41)18-43-32-38-30-25(17-29(44-30)21-9-5-3-6-10-21)31(42)40(32)22-11-7-4-8-12-22/h3-17H,18H2,1-2H3
• InChIKey: NRQMUVNLDXEQMG-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 56.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.15
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one (CID 4665758) is 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one is Cc1cc(C(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2-c2ccccc2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is NRQMUVNLDXEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClF3N3O2S2/c1-19-15-24(20(2)39(19)23-13-14-27(34)26(16-23)33(35,36)37)28(41)18-43-32-38-30-25(17-29(44-30)21-9-5-3-6-10-21)31(42)40(32)22-11-7-4-8-12-22/h3-17H,18H2,1-2H3.

What are the key properties of 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one?

2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 650.15 g/mol, XLogP of 9.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4665758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).