methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

C20H25BrN4O3S2 — CID 59610871

About methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate

methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (PubChem CID 59610871) has the molecular formula C20H25BrN4O3S2 and a molecular weight of 513.48 g/mol. Its IUPAC name is methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

Molecular Properties

• Compound Name: methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• PubChem CID: 59610871
• Molecular Formula: C20H25BrN4O3S2
• Molecular Weight: 513.48 g/mol
• Exact Mass: 512.06
• IUPAC Name: methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate
• SMILES: COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1)C(C)C
• InChI: InChI=1S/C20H25BrN4O3S2/c1-11(2)18(23-10-28-27-3)20(26)25-6-4-5-13(25)19-22-9-12(24-19)14-7-15-16(29-14)8-17(21)30-15/h7-11,13,15-16,18H,4-6H2,1-3H3,(H,22,24)/b23-10+/t13-,15?,16?,18-/m0/s1
• InChIKey: OSVNOPKUNRCYKP-PRMHNJIISA-N
• XLogP: 4.51
• TPSA: 79.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The IUPAC name of methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate (CID 59610871) is methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate.

What is the SMILES notation for methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The canonical SMILES for methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is COO/C=N/[C@H](C(=O)N1CCC[C@H]1c1ncc(C2=CC3SC(Br)=CC3S2)[nH]1)C(C)C.

What is the InChIKey of methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

The InChIKey is OSVNOPKUNRCYKP-PRMHNJIISA-N. The full InChI is InChI=1S/C20H25BrN4O3S2/c1-11(2)18(23-10-28-27-3)20(26)25-6-4-5-13(25)19-22-9-12(24-19)14-7-15-16(29-14)8-17(21)30-15/h7-11,13,15-16,18H,4-6H2,1-3H3,(H,22,24)/b23-10+/t13-,15?,16?,18-/m0/s1.

What are the key properties of methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate?

methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate has a molecular weight of 513.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy N-[(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]methanimidate is sourced from PubChem (CID 59610871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).