(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone

C20H20ClFN4O2S — CID 75398927

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone (PubChem CID 75398927) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone
• PubChem CID: 75398927
• Molecular Formula: C20H20ClFN4O2S
• Molecular Weight: 434.92 g/mol
• Exact Mass: 434.10
• IUPAC Name: (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone
• SMILES: CN(Cc1noc(C2CC2)n1)C1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)C1
• InChI: InChI=1S/C20H20ClFN4O2S/c1-25(10-16-23-19(28-24-16)11-2-3-11)13-6-7-26(9-13)20(27)18-17(21)14-5-4-12(22)8-15(14)29-18/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3
• InChIKey: CUXKROLKCGAALF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 62.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.92
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone?

The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone (CID 75398927) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone?

The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone is CN(Cc1noc(C2CC2)n1)C1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)C1.

What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone?

The InChIKey is CUXKROLKCGAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-25(10-16-23-19(28-24-16)11-2-3-11)13-6-7-26(9-13)20(27)18-17(21)14-5-4-12(22)8-15(14)29-18/h4-5,8,11,13H,2-3,6-7,9-10H2,1H3.

What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone?

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone has a molecular weight of 434.92 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 75398927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).