2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

C44H62Cl2N6O7S4 — CID 158197290

About 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid

2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (PubChem CID 158197290) has the molecular formula C44H62Cl2N6O7S4 and a molecular weight of 986.19 g/mol. Its IUPAC name is 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 158197290
• Molecular Formula: C44H62Cl2N6O7S4
• Molecular Weight: 986.19 g/mol
• Exact Mass: 984.29
• IUPAC Name: 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
• SMILES: CN(C)c1cc2sc(/C=C(\C#N)C(=O)NCCOCCOCCCCCCCl)cc2s1.CN(C)c1cc2sc(/C=C(\C#N)C(=O)O)cc2s1.NCCOCCOCCCCCCCl
• InChI: InChI=1S/C22H30ClN3O3S2.C12H10N2O2S2.C10H22ClNO2/c1-26(2)21-15-20-19(31-21)14-18(30-20)13-17(16-24)22(27)25-8-10-29-12-11-28-9-6-4-3-5-7-23;1-14(2)11-5-10-9(18-11)4-8(17-10)3-7(6-13)12(15)16;11-5-3-1-2-4-7-13-9-10-14-8-6-12/h13-15H,3-12H2,1-2H3,(H,25,27);3-5H,1-2H3,(H,15,16);1-10,12H2/b17-13+;7-3+
• InChIKey: GAMMHFPLKTUZIS-UGBCEIGTSA-N
• XLogP: 9.68
• TPSA: 183.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.19
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid (CID 158197290) is 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is CN(C)c1cc2sc(/C=C(\C#N)C(=O)NCCOCCOCCCCCCCl)cc2s1.CN(C)c1cc2sc(/C=C(\C#N)C(=O)O)cc2s1.NCCOCCOCCCCCCCl.

What is the InChIKey of 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is GAMMHFPLKTUZIS-UGBCEIGTSA-N. The full InChI is InChI=1S/C22H30ClN3O3S2.C12H10N2O2S2.C10H22ClNO2/c1-26(2)21-15-20-19(31-21)14-18(30-20)13-17(16-24)22(27)25-8-10-29-12-11-28-9-6-4-3-5-7-23;1-14(2)11-5-10-9(18-11)4-8(17-10)3-7(6-13)12(15)16;11-5-3-1-2-4-7-13-9-10-14-8-6-12/h13-15H,3-12H2,1-2H3,(H,25,27);3-5H,1-2H3,(H,15,16);1-10,12H2/b17-13+;7-3+;.

What are the key properties of 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid?

2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 986.19 g/mol, XLogP of 9.68, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-chlorohexoxy)ethoxy]ethanamine;(E)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enamide;(E)-2-cyano-3-[5-(dimethylamino)thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 158197290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).