2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide

C26H27ClN2O4S — CID 122446908

About 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide

2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide (PubChem CID 122446908) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide
• PubChem CID: 122446908
• Molecular Formula: C26H27ClN2O4S
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.14
• IUPAC Name: 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide
• SMILES: O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1)C(=O)c1cc2cc(Cl)ccc2s1
• InChI: InChI=1S/C26H27ClN2O4S/c27-18-5-10-22-17(13-18)14-23(34-22)25(31)26(32)28-21(15-29-11-1-2-12-29)24(30)16-3-6-19(7-4-16)33-20-8-9-20/h3-7,10,13-14,20-21,24,30H,1-2,8-9,11-12,15H2,(H,28,32)/t21-,24-/m1/s1
• InChIKey: DGRUACDYDOCSJR-ZJSXRUAMSA-N
• XLogP: 4.59
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide?

The IUPAC name of 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide (CID 122446908) is 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide.

What is the SMILES notation for 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide?

The canonical SMILES for 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide is O=C(N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC2CC2)cc1)C(=O)c1cc2cc(Cl)ccc2s1.

What is the InChIKey of 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide?

The InChIKey is DGRUACDYDOCSJR-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c27-18-5-10-22-17(13-18)14-23(34-22)25(31)26(32)28-21(15-29-11-1-2-12-29)24(30)16-3-6-19(7-4-16)33-20-8-9-20/h3-7,10,13-14,20-21,24,30H,1-2,8-9,11-12,15H2,(H,28,32)/t21-,24-/m1/s1.

What are the key properties of 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide?

2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide has a molecular weight of 499.03 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1-benzothiophen-2-yl)-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-oxoacetamide is sourced from PubChem (CID 122446908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).