5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran

C31H30ClN2O7S- — CID 91408487

About 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran

5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (PubChem CID 91408487) has the molecular formula C31H30ClN2O7S- and a molecular weight of 610.11 g/mol. Its IUPAC name is 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
• PubChem CID: 91408487
• Molecular Formula: C31H30ClN2O7S-
• Molecular Weight: 610.11 g/mol
• Exact Mass: 609.15
• IUPAC Name: 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
• SMILES: C=C(Cl)c1ccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC)C(C)C)S(=O)[O-])cc4)cc3)c(C)c2c1OC
• InChI: InChI=1S/C31H31ClN2O7S/c1-17(2)27(31(36)40-6)34(42(37)38)23-13-9-21(10-14-23)20-7-11-22(12-8-20)33-30(35)28-18(3)26-25(41-28)16-15-24(19(4)32)29(26)39-5/h7-17,27H,4H2,1-3,5-6H3,(H,33,35)(H,37,38)/p-1
• InChIKey: GVAITVWUJHLBOV-UHFFFAOYSA-M
• XLogP: 6.68
• TPSA: 121.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.11
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
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 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The IUPAC name of 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (CID 91408487) is 5-(1-chloroethenyl)-4-methoxy-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 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The canonical SMILES for 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran is C=C(Cl)c1ccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC)C(C)C)S(=O)[O-])cc4)cc3)c(C)c2c1OC.

What is the InChIKey of 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The InChIKey is GVAITVWUJHLBOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H31ClN2O7S/c1-17(2)27(31(36)40-6)34(42(37)38)23-13-9-21(10-14-23)20-7-11-22(12-8-20)33-30(35)28-18(3)26-25(41-28)16-15-24(19(4)32)29(26)39-5/h7-17,27H,4H2,1-3,5-6H3,(H,33,35)(H,37,38)/p-1.

What are the key properties of 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran has a molecular weight of 610.11 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-chloroethenyl)-4-methoxy-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran is sourced from PubChem (CID 91408487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).