2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one

C17H18ClF3N4O2S — CID 121446432

About 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one

2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one (PubChem CID 121446432) has the molecular formula C17H18ClF3N4O2S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one.

Molecular Properties

• Compound Name: 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one
• PubChem CID: 121446432
• Molecular Formula: C17H18ClF3N4O2S
• Molecular Weight: 434.87 g/mol
• Exact Mass: 434.08
• IUPAC Name: 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one
• SMILES: CC1(C)c2sc(-c3nc(Cl)ncc3C(F)(F)F)cc2C(=O)N1CCNCCO
• InChI: InChI=1S/C17H18ClF3N4O2S/c1-16(2)13-9(14(27)25(16)5-3-22-4-6-26)7-11(28-13)12-10(17(19,20)21)8-23-15(18)24-12/h7-8,22,26H,3-6H2,1-2H3
• InChIKey: JBDSBEJBYOBHNG-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.87
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?

The IUPAC name of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one (CID 121446432) is 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one.

What is the SMILES notation for 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?

The canonical SMILES for 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one is CC1(C)c2sc(-c3nc(Cl)ncc3C(F)(F)F)cc2C(=O)N1CCNCCO.

What is the InChIKey of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?

The InChIKey is JBDSBEJBYOBHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2S/c1-16(2)13-9(14(27)25(16)5-3-22-4-6-26)7-11(28-13)12-10(17(19,20)21)8-23-15(18)24-12/h7-8,22,26H,3-6H2,1-2H3.

What are the key properties of 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one?

2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one has a molecular weight of 434.87 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-[2-(2-hydroxyethylamino)ethyl]-6,6-dimethylthieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121446432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).