1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one

C39H39IN3O4S- — CID 21336651

About 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one

1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one (PubChem CID 21336651) has the molecular formula C39H39IN3O4S- and a molecular weight of 772.73 g/mol. Its IUPAC name is 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one
• PubChem CID: 21336651
• Molecular Formula: C39H39IN3O4S-
• Molecular Weight: 772.73 g/mol
• Exact Mass: 772.17
• IUPAC Name: 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one
• SMILES: Cc1cc(Cc2c(-c3ccc(OCCN4CCNC4=O)cc3)sc3cc(O[I-]C(=O)c4ccccc4)ccc23)ccc1CN1CCCC1
• InChI: InChI=1S/C39H39IN3O4S/c1-27-23-28(9-10-31(27)26-42-18-5-6-19-42)24-35-34-16-15-33(47-40-38(44)30-7-3-2-4-8-30)25-36(34)48-37(35)29-11-13-32(14-12-29)46-22-21-43-20-17-41-39(43)45/h2-4,7-16,23,25H,5-6,17-22,24,26H2,1H3,(H,41,45)/q-1
• InChIKey: XAJVNNKUXDPZBN-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one?

The IUPAC name of 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one (CID 21336651) is 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one.

What is the SMILES notation for 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one?

The canonical SMILES for 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one is Cc1cc(Cc2c(-c3ccc(OCCN4CCNC4=O)cc3)sc3cc(O[I-]C(=O)c4ccccc4)ccc23)ccc1CN1CCCC1.

What is the InChIKey of 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one?

The InChIKey is XAJVNNKUXDPZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39IN3O4S/c1-27-23-28(9-10-31(27)26-42-18-5-6-19-42)24-35-34-16-15-33(47-40-38(44)30-7-3-2-4-8-30)25-36(34)48-37(35)29-11-13-32(14-12-29)46-22-21-43-20-17-41-39(43)45/h2-4,7-16,23,25H,5-6,17-22,24,26H2,1H3,(H,41,45)/q-1.

What are the key properties of 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one?

1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one has a molecular weight of 772.73 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]imidazolidin-2-one is sourced from PubChem (CID 21336651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).