tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C30H31N5O2S — CID 123162330

About tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123162330) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123162330
• Molecular Formula: C30H31N5O2S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.22
• IUPAC Name: tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC1CC(c2ncc(-c3ccc(-c4ccc(-c5cc6[nH]cnc6s5)cc4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C30H31N5O2S/c1-18-13-25(35(16-18)29(36)37-30(2,3)4)27-31-15-24(34-27)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26-14-23-28(38-26)33-17-32-23/h5-12,14-15,17-18,25H,13,16H2,1-4H3,(H,31,34)(H,32,33)
• InChIKey: QSFBOHRUDQUXBP-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123162330) is tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC1CC(c2ncc(-c3ccc(-c4ccc(-c5cc6[nH]cnc6s5)cc4)cc3)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is QSFBOHRUDQUXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-18-13-25(35(16-18)29(36)37-30(2,3)4)27-31-15-24(34-27)21-9-5-19(6-10-21)20-7-11-22(12-8-20)26-14-23-28(38-26)33-17-32-23/h5-12,14-15,17-18,25H,13,16H2,1-4H3,(H,31,34)(H,32,33).

What are the key properties of tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 7.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methyl-2-[5-[4-[4-(1H-thieno[2,3-d]imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123162330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).