2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate

C32H41N5O7S — CID 158831741

About 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate

2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate (PubChem CID 158831741) has the molecular formula C32H41N5O7S and a molecular weight of 639.78 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate
• PubChem CID: 158831741
• Molecular Formula: C32H41N5O7S
• Molecular Weight: 639.78 g/mol
• Exact Mass: 639.27
• IUPAC Name: 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)/C=C\C(C)=O)C(C)C)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C32H41N5O7S/c1-23(2)37(27-8-9-28(24(3)21-27)35-36-32-31(34-6)26(5)29(22-33)45-32)11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-30(39)10-7-25(4)38/h7-10,21,23H,11-20H2,1-5H3/b10-7-,36-35+
• InChIKey: BWUCIKLPLJWKHD-KUTMMFLHSA-N
• XLogP: 6.17
• TPSA: 136.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.78
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?

The IUPAC name of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate (CID 158831741) is 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?

The canonical SMILES for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate is [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)/C=C\C(C)=O)C(C)C)cc2C)sc(C#N)c1C.

What is the InChIKey of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?

The InChIKey is BWUCIKLPLJWKHD-KUTMMFLHSA-N. The full InChI is InChI=1S/C32H41N5O7S/c1-23(2)37(27-8-9-28(24(3)21-27)35-36-32-31(34-6)26(5)29(22-33)45-32)11-12-40-13-14-41-15-16-42-17-18-43-19-20-44-30(39)10-7-25(4)38/h7-10,21,23H,11-20H2,1-5H3/b10-7-,36-35+.

What are the key properties of 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate?

2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate has a molecular weight of 639.78 g/mol, XLogP of 6.17, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methyl-N-propan-2-ylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl (Z)-4-oxopent-2-enoate is sourced from PubChem (CID 158831741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).