[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C34H28N6O2S2 — CID 67530261

About [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 67530261) has the molecular formula C34H28N6O2S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
• PubChem CID: 67530261
• Molecular Formula: C34H28N6O2S2
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.17
• IUPAC Name: [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
• SMILES: O=C(c1cccs1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)c5cccs5)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C34H28N6O2S2/c41-33(29-7-3-17-43-29)39-15-1-5-27(39)31-35-23-13-11-21(19-25(23)37-31)9-10-22-12-14-24-26(20-22)38-32(36-24)28-6-2-16-40(28)34(42)30-8-4-18-44-30/h3-4,7-8,11-14,17-20,27-28H,1-2,5-6,15-16H2,(H,35,37)(H,36,38)/t27-,28-/m0/s1
• InChIKey: OGGWHMCIYLYCGI-NSOVKSMOSA-N
• XLogP: 6.92
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?

The IUPAC name of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 67530261) is [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)c5cccs5)[nH]c4c3)cc2[nH]1.

What is the InChIKey of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?

The InChIKey is OGGWHMCIYLYCGI-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H28N6O2S2/c41-33(29-7-3-17-43-29)39-15-1-5-27(39)31-35-23-13-11-21(19-25(23)37-31)9-10-22-12-14-24-26(20-22)38-32(36-24)28-6-2-16-40(28)34(42)30-8-4-18-44-30/h3-4,7-8,11-14,17-20,27-28H,1-2,5-6,15-16H2,(H,35,37)(H,36,38)/t27-,28-/m0/s1.

What are the key properties of [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?

[(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 616.77 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-[2-[2-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 67530261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).