3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

C24H26FN3O2S — CID 95812672

About 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide

3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (PubChem CID 95812672) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• PubChem CID: 95812672
• Molecular Formula: C24H26FN3O2S
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.17
• IUPAC Name: 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide
• SMILES: CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(CC(=O)Nc2ccc(F)cc2)C1
• InChI: InChI=1S/C24H26FN3O2S/c1-15(2)26-24(30)23-22(19-5-3-4-6-20(19)31-23)16-11-12-28(13-16)14-21(29)27-18-9-7-17(25)8-10-18/h3-10,15-16H,11-14H2,1-2H3,(H,26,30)(H,27,29)/t16-/m0/s1
• InChIKey: DVQRZAMNGNIJGS-INIZCTEOSA-N
• XLogP: 4.61
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide (CID 95812672) is 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is CC(C)NC(=O)c1sc2ccccc2c1[C@H]1CCN(CC(=O)Nc2ccc(F)cc2)C1.

What is the InChIKey of 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

The InChIKey is DVQRZAMNGNIJGS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-15(2)26-24(30)23-22(19-5-3-4-6-20(19)31-23)16-11-12-28(13-16)14-21(29)27-18-9-7-17(25)8-10-18/h3-10,15-16H,11-14H2,1-2H3,(H,26,30)(H,27,29)/t16-/m0/s1.

What are the key properties of 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide?

3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide has a molecular weight of 439.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[2-(4-fluoroanilino)-2-oxoethyl]pyrrolidin-3-yl]-N-propan-2-yl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95812672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).