methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

C29H26N4O3S2 — CID 70812965

About methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate

methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 70812965) has the molecular formula C29H26N4O3S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 70812965
• Molecular Formula: C29H26N4O3S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.14
• IUPAC Name: methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NCC(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4c(-c5ccccc5)csc34)cc2)[nH]1
• InChI: InChI=1S/C29H26N4O3S2/c1-36-29(35)31-15-25(34)33-13-5-8-24(33)28-30-14-23(32-28)20-11-9-19(10-12-20)22-17-38-26-21(16-37-27(22)26)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16-17,24H,5,8,13,15H2,1H3,(H,30,32)(H,31,35)
• InChIKey: ANALUCFFJILRCX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate (CID 70812965) is methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is COC(=O)NCC(=O)N1CCCC1c1ncc(-c2ccc(-c3csc4c(-c5ccccc5)csc34)cc2)[nH]1.

What is the InChIKey of methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is ANALUCFFJILRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S2/c1-36-29(35)31-15-25(34)33-13-5-8-24(33)28-30-14-23(32-28)20-11-9-19(10-12-20)22-17-38-26-21(16-37-27(22)26)18-6-3-2-4-7-18/h2-4,6-7,9-12,14,16-17,24H,5,8,13,15H2,1H3,(H,30,32)(H,31,35).

What are the key properties of methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate?

methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 542.69 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-oxo-2-[2-[5-[4-(3-phenylthieno[3,2-b]thiophen-6-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 70812965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).