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

C32H31N2O7S- — CID 91525160

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

2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran (PubChem CID 91525160) has the molecular formula C32H31N2O7S- and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran
• PubChem CID: 91525160
• Molecular Formula: C32H31N2O7S-
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran
• SMILES: COCC#Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12
• InChI: InChI=1S/C32H32N2O7S/c1-20(2)29(32(36)40-5)34(42(37)38)26-17-13-23(14-18-26)22-11-15-25(16-12-22)33-31(35)30-21(3)28-24(9-7-19-39-4)8-6-10-27(28)41-30/h6,8,10-18,20,29H,19H2,1-5H3,(H,33,35)(H,37,38)/p-1
• InChIKey: ZQHYOOLGUBTOLT-UHFFFAOYSA-M
• XLogP: 5.46
• TPSA: 121.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran?

The IUPAC name of 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran (CID 91525160) is 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran.

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

The canonical SMILES for 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran is COCC#Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12.

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

The InChIKey is ZQHYOOLGUBTOLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32N2O7S/c1-20(2)29(32(36)40-5)34(42(37)38)26-17-13-23(14-18-26)22-11-15-25(16-12-22)33-31(35)30-21(3)28-24(9-7-19-39-4)8-6-10-27(28)41-30/h6,8,10-18,20,29H,19H2,1-5H3,(H,33,35)(H,37,38)/p-1.

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

2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran has a molecular weight of 587.67 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-4-(3-methoxyprop-1-ynyl)-3-methyl-1-benzofuran is sourced from PubChem (CID 91525160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).