4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran

C30H30N3O7S- — CID 91560578

About 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran

4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (PubChem CID 91560578) has the molecular formula C30H30N3O7S- and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
• PubChem CID: 91560578
• Molecular Formula: C30H30N3O7S-
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.18
• IUPAC Name: 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
• SMILES: COC(=O)C(C(C)C)N(c1ccc(-c2ccc(NC(=O)c3oc4cccc(NC(C)=O)c4c3C)cc2)cc1)S(=O)[O-]
• InChI: InChI=1S/C30H31N3O7S/c1-17(2)27(30(36)39-5)33(41(37)38)23-15-11-21(12-16-23)20-9-13-22(14-10-20)32-29(35)28-18(3)26-24(31-19(4)34)7-6-8-25(26)40-28/h6-17,27H,1-5H3,(H,31,34)(H,32,35)(H,37,38)/p-1
• InChIKey: ORVBBVGFTLSVCZ-UHFFFAOYSA-M
• XLogP: 5.42
• TPSA: 141.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The IUPAC name of 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (CID 91560578) is 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran.

What is the SMILES notation for 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The canonical SMILES for 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran is COC(=O)C(C(C)C)N(c1ccc(-c2ccc(NC(=O)c3oc4cccc(NC(C)=O)c4c3C)cc2)cc1)S(=O)[O-].

What is the InChIKey of 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The InChIKey is ORVBBVGFTLSVCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N3O7S/c1-17(2)27(30(36)39-5)33(41(37)38)23-15-11-21(12-16-23)20-9-13-22(14-10-20)32-29(35)28-18(3)26-24(31-19(4)34)7-6-8-25(26)40-28/h6-17,27H,1-5H3,(H,31,34)(H,32,35)(H,37,38)/p-1.

What are the key properties of 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran has a molecular weight of 576.65 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran is sourced from PubChem (CID 91560578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).