2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione

C49H56N10O9S2 — CID 157126848

About 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione

2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione (PubChem CID 157126848) has the molecular formula C49H56N10O9S2 and a molecular weight of 993.18 g/mol. Its IUPAC name is 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione
• PubChem CID: 157126848
• Molecular Formula: C49H56N10O9S2
• Molecular Weight: 993.18 g/mol
• Exact Mass: 992.37
• IUPAC Name: 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione
• SMILES: O=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOC(=O)CCC(C)=O)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CC)CCOCCO)cc2C)c([N+]#[C-])c1C
• InChI: InChI=1S/C25H29N5O4S.C20H23N5O2S.C4H4O3/c1-6-30(11-12-33-13-14-34-23(32)10-7-18(3)31)20-8-9-21(17(2)15-20)28-29-25-24(27-5)19(4)22(16-26)35-25;1-6-25(9-11-27-12-10-26)16-7-8-17(14(2)13-16)23-24-20-18(21-4)15(3)19(22-5)28-20;5-3-1-2-4(6)7-3/h8-9,15H,6-7,10-14H2,1-4H3;7-8,13,26H,6,9-12H2,1-3H3;1-2H2/b29-28+;24-23+
• InChIKey: AIPIZFWKTLRLMO-KRBJRLOHSA-N
• XLogP: 11.53
• TPSA: 218.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.18
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione?

The IUPAC name of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione (CID 157126848) is 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione.

What is the SMILES notation for 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione?

The canonical SMILES for 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione is O=C1CCC(=O)O1.[C-]#[N+]c1c(/N=N/c2ccc(N(CC)CCOCCOC(=O)CCC(C)=O)cc2C)sc(C#N)c1C.[C-]#[N+]c1sc(/N=N/c2ccc(N(CC)CCOCCO)cc2C)c([N+]#[C-])c1C.

What is the InChIKey of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione?

The InChIKey is AIPIZFWKTLRLMO-KRBJRLOHSA-N. The full InChI is InChI=1S/C25H29N5O4S.C20H23N5O2S.C4H4O3/c1-6-30(11-12-33-13-14-34-23(32)10-7-18(3)31)20-8-9-21(17(2)15-20)28-29-25-24(27-5)19(4)22(16-26)35-25;1-6-25(9-11-27-12-10-26)16-7-8-17(14(2)13-16)23-24-20-18(21-4)15(3)19(22-5)28-20;5-3-1-2-4(6)7-3/h8-9,15H,6-7,10-14H2,1-4H3;7-8,13,26H,6,9-12H2,1-3H3;1-2H2/b29-28+;24-23+;.

What are the key properties of 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione?

2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione has a molecular weight of 993.18 g/mol, XLogP of 11.53, 22 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethyl 4-oxopentanoate;2-[2-[4-[(3,5-diisocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]ethoxy]ethanol;oxolane-2,5-dione is sourced from PubChem (CID 157126848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).