2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide

C29H35N3O4S — CID 134288626

About 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide

2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide (PubChem CID 134288626) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
• PubChem CID: 134288626
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide
• SMILES: O=C(C[C@H]1CCN(c2ccc3ccsc3c2)C1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H35N3O4S/c33-28(15-20-7-11-32(18-20)23-5-3-21-8-14-37-27(21)17-23)30-24(19-31-9-1-2-10-31)29(34)22-4-6-25-26(16-22)36-13-12-35-25/h3-6,8,14,16-17,20,24,29,34H,1-2,7,9-13,15,18-19H2,(H,30,33)/t20-,24-,29-/m1/s1
• InChIKey: IRJJJGWPNVQEOX-ZMKXSNQSSA-N
• XLogP: 4.20
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

The IUPAC name of 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide (CID 134288626) is 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

The canonical SMILES for 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide is O=C(C[C@H]1CCN(c2ccc3ccsc3c2)C1)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

The InChIKey is IRJJJGWPNVQEOX-ZMKXSNQSSA-N. The full InChI is InChI=1S/C29H35N3O4S/c33-28(15-20-7-11-32(18-20)23-5-3-21-8-14-37-27(21)17-23)30-24(19-31-9-1-2-10-31)29(34)22-4-6-25-26(16-22)36-13-12-35-25/h3-6,8,14,16-17,20,24,29,34H,1-2,7,9-13,15,18-19H2,(H,30,33)/t20-,24-,29-/m1/s1.

What are the key properties of 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide?

2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide has a molecular weight of 521.68 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(1-benzothiophen-6-yl)pyrrolidin-3-yl]-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]acetamide is sourced from PubChem (CID 134288626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).