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

C33H31N2O6S- — CID 90740150

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

4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (PubChem CID 90740150) has the molecular formula C33H31N2O6S- and a molecular weight of 583.69 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
• PubChem CID: 90740150
• Molecular Formula: C33H31N2O6S-
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.19
• IUPAC Name: 4-(2-cyclopropylethynyl)-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(C#CC5CC5)c4c3C)cc2)cc1)S(=O)[O-]
• InChI: InChI=1S/C33H32N2O6S/c1-20(2)30(33(37)40-4)35(42(38)39)27-18-14-24(15-19-27)23-12-16-26(17-13-23)34-32(36)31-21(3)29-25(11-10-22-8-9-22)6-5-7-28(29)41-31/h5-7,12-20,22,30H,8-9H2,1-4H3,(H,34,36)(H,38,39)/p-1
• InChIKey: PGIYEVFZTIAGTF-UHFFFAOYSA-M
• XLogP: 6.22
• TPSA: 111.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
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 4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The IUPAC name of 4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (CID 90740150) is 4-(2-cyclopropylethynyl)-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-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The canonical SMILES for 4-(2-cyclopropylethynyl)-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(C#CC5CC5)c4c3C)cc2)cc1)S(=O)[O-].

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

The InChIKey is PGIYEVFZTIAGTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H32N2O6S/c1-20(2)30(33(37)40-4)35(42(38)39)27-18-14-24(15-19-27)23-12-16-26(17-13-23)34-32(36)31-21(3)29-25(11-10-22-8-9-22)6-5-7-28(29)41-31/h5-7,12-20,22,30H,8-9H2,1-4H3,(H,34,36)(H,38,39)/p-1.

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

4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran has a molecular weight of 583.69 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-cyclopropylethynyl)-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran is sourced from PubChem (CID 90740150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).