2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran

C30H29N2O9S- — CID 90917566

About 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran

2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran (PubChem CID 90917566) has the molecular formula C30H29N2O9S- and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran
• PubChem CID: 90917566
• Molecular Formula: C30H29N2O9S-
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.16
• IUPAC Name: 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran
• SMILES: COC(=O)COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)O)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12
• InChI: InChI=1S/C30H30N2O9S/c1-17(2)27(30(35)36)32(42(37)38)22-14-10-20(11-15-22)19-8-12-21(13-9-19)31-29(34)28-18(3)26-23(40-16-25(33)39-4)6-5-7-24(26)41-28/h5-15,17,27H,16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/p-1
• InChIKey: KMJSHEWUSVZLPL-UHFFFAOYSA-M
• XLogP: 4.92
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran (CID 90917566) is 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran.

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

The canonical SMILES for 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran is COC(=O)COc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)O)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12.

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

The InChIKey is KMJSHEWUSVZLPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N2O9S/c1-17(2)27(30(35)36)32(42(37)38)22-14-10-20(11-15-22)19-8-12-21(13-9-19)31-29(34)28-18(3)26-23(40-16-25(33)39-4)6-5-7-24(26)41-28/h5-15,17,27H,16H2,1-4H3,(H,31,34)(H,35,36)(H,37,38)/p-1.

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

2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran has a molecular weight of 593.63 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(1-carboxy-2-methylpropyl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(2-methoxy-2-oxoethoxy)-3-methyl-1-benzofuran is sourced from PubChem (CID 90917566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).