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

C29H35FN4O7S — CID 131981950

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

2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 131981950) has the molecular formula C29H35FN4O7S and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 131981950
• Molecular Formula: C29H35FN4O7S
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.22
• IUPAC Name: 2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate
• SMILES: COCC/C(=N\NC(=O)CNC(=O)c1ccc(OCCOC(=O)[C@@H](N)C(C)C)c(OC)c1)c1csc2c(F)cccc12
• InChI: InChI=1S/C29H35FN4O7S/c1-17(2)26(31)29(37)41-13-12-40-23-9-8-18(14-24(23)39-4)28(36)32-15-25(35)34-33-22(10-11-38-3)20-16-42-27-19(20)6-5-7-21(27)30/h5-9,14,16-17,26H,10-13,15,31H2,1-4H3,(H,32,36)(H,34,35)/b33-22+/t26-/m0/s1
• InChIKey: KSHFTRHDENJFLQ-KBPINPGLSA-N
• XLogP: 3.24
• TPSA: 150.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate (CID 131981950) is 2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate.

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

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

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

The InChIKey is KSHFTRHDENJFLQ-KBPINPGLSA-N. The full InChI is InChI=1S/C29H35FN4O7S/c1-17(2)26(31)29(37)41-13-12-40-23-9-8-18(14-24(23)39-4)28(36)32-15-25(35)34-33-22(10-11-38-3)20-16-42-27-19(20)6-5-7-21(27)30/h5-9,14,16-17,26H,10-13,15,31H2,1-4H3,(H,32,36)(H,34,35)/b33-22+/t26-/m0/s1.

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

2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 602.69 g/mol, XLogP of 3.24, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[(2E)-2-[1-(7-fluoro-1-benzothiophen-3-yl)-3-methoxypropylidene]hydrazinyl]-2-oxoethyl]carbamoyl]-2-methoxyphenoxy]ethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 131981950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).