2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid

C33H29N5O5S — CID 140665406

About 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid

2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid (PubChem CID 140665406) has the molecular formula C33H29N5O5S and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid
• PubChem CID: 140665406
• Molecular Formula: C33H29N5O5S
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.19
• IUPAC Name: 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)c3ccccc3C(=O)O)Cc3ccccc3)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C33H29N5O5S/c1-22-19-25(13-14-28(22)36-37-31-30(35-3)23(2)29(20-34)44-31)38(21-24-9-5-4-6-10-24)15-16-42-17-18-43-33(41)27-12-8-7-11-26(27)32(39)40/h4-14,19H,15-18,21H2,1-2H3,(H,39,40)/b37-36+
• InChIKey: LPIJFJMMADGVQE-BSRQYYOTSA-N
• XLogP: 7.78
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid?

The IUPAC name of 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid (CID 140665406) is 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid?

The canonical SMILES for 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid is [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOC(=O)c3ccccc3C(=O)O)Cc3ccccc3)cc2C)sc(C#N)c1C.

What is the InChIKey of 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid?

The InChIKey is LPIJFJMMADGVQE-BSRQYYOTSA-N. The full InChI is InChI=1S/C33H29N5O5S/c1-22-19-25(13-14-28(22)36-37-31-30(35-3)23(2)29(20-34)44-31)38(21-24-9-5-4-6-10-24)15-16-42-17-18-43-33(41)27-12-8-7-11-26(27)32(39)40/h4-14,19H,15-18,21H2,1-2H3,(H,39,40)/b37-36+.

What are the key properties of 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid?

2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid has a molecular weight of 607.69 g/mol, XLogP of 7.78, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 140665406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).