5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one

C39H38IN2O4S- — CID 21336647

About 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one

5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one (PubChem CID 21336647) has the molecular formula C39H38IN2O4S- and a molecular weight of 757.71 g/mol. Its IUPAC name is 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one
• PubChem CID: 21336647
• Molecular Formula: C39H38IN2O4S-
• Molecular Weight: 757.71 g/mol
• Exact Mass: 757.16
• IUPAC Name: 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one
• SMILES: Cc1cc(Cc2c(-c3ccc(OCC4CCC(=O)N4)cc3)sc3cc(O[I-]C(=O)c4ccccc4)ccc23)ccc1CN1CCCC1
• InChI: InChI=1S/C39H38IN2O4S/c1-26-21-27(9-10-30(26)24-42-19-5-6-20-42)22-35-34-17-16-33(46-40-39(44)29-7-3-2-4-8-29)23-36(34)47-38(35)28-11-14-32(15-12-28)45-25-31-13-18-37(43)41-31/h2-4,7-12,14-17,21,23,31H,5-6,13,18-20,22,24-25H2,1H3,(H,41,43)/q-1
• InChIKey: CMJKTEDBIRWVRG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.71
LogP ≤ 5	4.94
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 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one (CID 21336647) is 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one is Cc1cc(Cc2c(-c3ccc(OCC4CCC(=O)N4)cc3)sc3cc(O[I-]C(=O)c4ccccc4)ccc23)ccc1CN1CCCC1.

What is the InChIKey of 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one?

The InChIKey is CMJKTEDBIRWVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38IN2O4S/c1-26-21-27(9-10-30(26)24-42-19-5-6-20-42)22-35-34-17-16-33(46-40-39(44)29-7-3-2-4-8-29)23-36(34)47-38(35)28-11-14-32(15-12-28)45-25-31-13-18-37(43)41-31/h2-4,7-12,14-17,21,23,31H,5-6,13,18-20,22,24-25H2,1H3,(H,41,43)/q-1.

What are the key properties of 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one?

5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one has a molecular weight of 757.71 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[6-benzoyliodanuidyloxy-3-[[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 21336647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).