1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

C23H19ClF3N3OS2 — CID 2132719

About 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone

1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 2132719) has the molecular formula C23H19ClF3N3OS2 and a molecular weight of 510.01 g/mol. Its IUPAC name is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
• PubChem CID: 2132719
• Molecular Formula: C23H19ClF3N3OS2
• Molecular Weight: 510.01 g/mol
• Exact Mass: 509.06
• IUPAC Name: 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
• SMILES: Cc1sc2ncnc(SCC(=O)c3cc(C)n(-c4ccc(Cl)c(C(F)(F)F)c4)c3C)c2c1C
• InChI: InChI=1S/C23H19ClF3N3OS2/c1-11-7-16(13(3)30(11)15-5-6-18(24)17(8-15)23(25,26)27)19(31)9-32-21-20-12(2)14(4)33-22(20)29-10-28-21/h5-8,10H,9H2,1-4H3
• InChIKey: ZYLGJNVIVLVGRH-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 47.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.01
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone (CID 2132719) is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone.

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

The canonical SMILES for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is Cc1sc2ncnc(SCC(=O)c3cc(C)n(-c4ccc(Cl)c(C(F)(F)F)c4)c3C)c2c1C.

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

The InChIKey is ZYLGJNVIVLVGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3OS2/c1-11-7-16(13(3)30(11)15-5-6-18(24)17(8-15)23(25,26)27)19(31)9-32-21-20-12(2)14(4)33-22(20)29-10-28-21/h5-8,10H,9H2,1-4H3.

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

1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 510.01 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 2132719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).