2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate

C30H36FN3O7S — CID 144580045

About 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate

2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate (PubChem CID 144580045) has the molecular formula C30H36FN3O7S and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate
• PubChem CID: 144580045
• Molecular Formula: C30H36FN3O7S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.23
• IUPAC Name: 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate
• SMILES: COCC/C(=N\N(C)C(=O)CNC(=O)c1ccc(OCCOC(=O)CC(C)C)c(OC)c1)c1csc2c(F)cccc12
• InChI: InChI=1S/C30H36FN3O7S/c1-19(2)15-28(36)41-14-13-40-25-10-9-20(16-26(25)39-5)30(37)32-17-27(35)34(3)33-24(11-12-38-4)22-18-42-29-21(22)7-6-8-23(29)31/h6-10,16,18-19H,11-15,17H2,1-5H3,(H,32,37)/b33-24+
• InChIKey: ZSPOJXZJQQGLMY-IWBSIUBASA-N
• XLogP: 4.65
• TPSA: 115.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate?

The IUPAC name of 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate (CID 144580045) is 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate.

What is the SMILES notation for 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate?

The canonical SMILES for 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate is COCC/C(=N\N(C)C(=O)CNC(=O)c1ccc(OCCOC(=O)CC(C)C)c(OC)c1)c1csc2c(F)cccc12.

What is the InChIKey of 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate?

The InChIKey is ZSPOJXZJQQGLMY-IWBSIUBASA-N. The full InChI is InChI=1S/C30H36FN3O7S/c1-19(2)15-28(36)41-14-13-40-25-10-9-20(16-26(25)39-5)30(37)32-17-27(35)34(3)33-24(11-12-38-4)22-18-42-29-21(22)7-6-8-23(29)31/h6-10,16,18-19H,11-15,17H2,1-5H3,(H,32,37)/b33-24+.

What are the key properties of 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate?

2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate has a molecular weight of 601.70 g/mol, XLogP of 4.65, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[(E)-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]amino]-methylamino]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl 3-methylbutanoate is sourced from PubChem (CID 144580045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).