2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran

C32H32N3O6S- — CID 91805637

About 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran

2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran (PubChem CID 91805637) has the molecular formula C32H32N3O6S- and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran
• PubChem CID: 91805637
• Molecular Formula: C32H32N3O6S-
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.20
• IUPAC Name: 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran
• SMILES: Cc1c(C(=O)Nc2ccc(-c3ccc(N(C(C(=O)O)C(C)C)S(=O)[O-])cc3)cc2)oc2cccc(C#CCN(C)C)c12
• InChI: InChI=1S/C32H33N3O6S/c1-20(2)29(32(37)38)35(42(39)40)26-17-13-23(14-18-26)22-11-15-25(16-12-22)33-31(36)30-21(3)28-24(9-7-19-34(4)5)8-6-10-27(28)41-30/h6,8,10-18,20,29H,19H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/p-1
• InChIKey: RFKGYCUAUHTGJA-UHFFFAOYSA-M
• XLogP: 5.28
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran?

The IUPAC name of 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran (CID 91805637) is 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran.

What is the SMILES notation for 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran?

The canonical SMILES for 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran is Cc1c(C(=O)Nc2ccc(-c3ccc(N(C(C(=O)O)C(C)C)S(=O)[O-])cc3)cc2)oc2cccc(C#CCN(C)C)c12.

What is the InChIKey of 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran?

The InChIKey is RFKGYCUAUHTGJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H33N3O6S/c1-20(2)29(32(37)38)35(42(39)40)26-17-13-23(14-18-26)22-11-15-25(16-12-22)33-31(36)30-21(3)28-24(9-7-19-34(4)5)8-6-10-27(28)41-30/h6,8,10-18,20,29H,19H2,1-5H3,(H,33,36)(H,37,38)(H,39,40)/p-1.

What are the key properties of 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran?

2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran has a molecular weight of 586.69 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-[3-(dimethylamino)prop-1-ynyl]-3-methyl-1-benzofuran is sourced from PubChem (CID 91805637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).