N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C28H32FN3O5S — CID 90061618

About N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90061618) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• PubChem CID: 90061618
• Molecular Formula: C28H32FN3O5S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NCC(=O)N/N=C(\CC2CCCCC2)c2csc3c(F)cccc23)ccc1OCCO
• InChI: InChI=1S/C28H32FN3O5S/c1-36-25-15-19(10-11-24(25)37-13-12-33)28(35)30-16-26(34)32-31-23(14-18-6-3-2-4-7-18)21-17-38-27-20(21)8-5-9-22(27)29/h5,8-11,15,17-18,33H,2-4,6-7,12-14,16H2,1H3,(H,30,35)(H,32,34)/b31-23+
• InChIKey: WHOOUDRKLIEIJR-UQRQXUALSA-N
• XLogP: 4.64
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The IUPAC name of N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90061618) is N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

What is the SMILES notation for N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The canonical SMILES for N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(=O)N/N=C(\CC2CCCCC2)c2csc3c(F)cccc23)ccc1OCCO.

What is the InChIKey of N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

The InChIKey is WHOOUDRKLIEIJR-UQRQXUALSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-36-25-15-19(10-11-24(25)37-13-12-33)28(35)30-16-26(34)32-31-23(14-18-6-3-2-4-7-18)21-17-38-27-20(21)8-5-9-22(27)29/h5,8-11,15,17-18,33H,2-4,6-7,12-14,16H2,1H3,(H,30,35)(H,32,34)/b31-23+.

What are the key properties of N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?

N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 541.65 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2E)-2-[2-cyclohexyl-1-(7-fluoro-1-benzothiophen-3-yl)ethylidene]hydrazinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90061618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).