3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid

C30H31NO5S — CID 167174314

About 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid

3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174314) has the molecular formula C30H31NO5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
• PubChem CID: 167174314
• Molecular Formula: C30H31NO5S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid
• SMILES: Cc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3ccc(C(=O)OC(C)(C)C)cc3)cc12
• InChI: InChI=1S/C30H31NO5S/c1-20-25-18-24(14-15-26(25)35-27(20)28(32)33)37-31(17-16-21-8-6-5-7-9-21)19-22-10-12-23(13-11-22)29(34)36-30(2,3)4/h5-15,18H,16-17,19H2,1-4H3,(H,32,33)
• InChIKey: NKZPCIBWGQMUTE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?

The IUPAC name of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid (CID 167174314) is 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid.

What is the SMILES notation for 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?

The canonical SMILES for 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(SN(CCc3ccccc3)Cc3ccc(C(=O)OC(C)(C)C)cc3)cc12.

What is the InChIKey of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?

The InChIKey is NKZPCIBWGQMUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S/c1-20-25-18-24(14-15-26(25)35-27(20)28(32)33)37-31(17-16-21-8-6-5-7-9-21)19-22-10-12-23(13-11-22)29(34)36-30(2,3)4/h5-15,18H,16-17,19H2,1-4H3,(H,32,33).

What are the key properties of 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid?

3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid has a molecular weight of 517.65 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl-(2-phenylethyl)amino]sulfanyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).