2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide

C37H50N4O2S — CID 58735563

About 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide

2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide (PubChem CID 58735563) has the molecular formula C37H50N4O2S and a molecular weight of 614.90 g/mol. Its IUPAC name is 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide
• PubChem CID: 58735563
• Molecular Formula: C37H50N4O2S
• Molecular Weight: 614.90 g/mol
• Exact Mass: 614.37
• IUPAC Name: 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide
• SMILES: Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CC(=O)NC3CCCC3)C2)c1
• InChI: InChI=1S/C37H50N4O2S/c1-23-17-24(2)19-26(18-23)34-30(14-16-40-15-13-25(22-40)20-33(42)38-27-7-5-6-8-27)31-21-32(44-35(31)39-34)37(3,4)36(43)41-28-9-10-29(41)12-11-28/h17-19,21,25,27-29,39H,5-16,20,22H2,1-4H3,(H,38,42)
• InChIKey: XHGYBRWPYCJJRX-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.90
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide?

The IUPAC name of 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide (CID 58735563) is 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide.

What is the SMILES notation for 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide?

The canonical SMILES for 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide is Cc1cc(C)cc(-c2[nH]c3sc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN2CCC(CC(=O)NC3CCCC3)C2)c1.

What is the InChIKey of 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide?

The InChIKey is XHGYBRWPYCJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O2S/c1-23-17-24(2)19-26(18-23)34-30(14-16-40-15-13-25(22-40)20-33(42)38-27-7-5-6-8-27)31-21-32(44-35(31)39-34)37(3,4)36(43)41-28-9-10-29(41)12-11-28/h17-19,21,25,27-29,39H,5-16,20,22H2,1-4H3,(H,38,42).

What are the key properties of 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide?

2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide has a molecular weight of 614.90 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-[1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-methyl-1-oxopropan-2-yl]-5-(3,5-dimethylphenyl)-6H-thieno[2,3-b]pyrrol-4-yl]ethyl]pyrrolidin-3-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 58735563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).