tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

C91H121Cl3N10O18S4 — CID 158093228

About tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate

tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (PubChem CID 158093228) has the molecular formula C91H121Cl3N10O18S4 and a molecular weight of 1877.65 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• PubChem CID: 158093228
• Molecular Formula: C91H121Cl3N10O18S4
• Molecular Weight: 1877.65 g/mol
• Exact Mass: 1874.68
• IUPAC Name: tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate
• SMILES: CN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2cc3sc(/C=C(\C#N)C(=O)OC(C)(C)C)cc3cc2s1.CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)s2)cc1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCOC(=O)NCCOCCOCCCCCCCl)cc2)s1
• InChI: InChI=1S/C32H42ClN3O6S2.C31H43ClN4O6S.C28H36ClN3O6S/c1-32(2,3)42-30(37)25(22-34)18-26-17-23-19-28-24(20-27(23)43-26)21-29(44-28)36(4)11-14-41-31(38)35-10-13-40-16-15-39-12-8-6-5-7-9-33;1-36(16-20-42-31(38)35-15-19-41-22-21-40-17-6-4-3-5-13-32)27-9-7-25(8-10-27)29-12-11-28(43-29)23-26(24-33)30(37)34-14-18-39-2;1-32(14-17-38-28(35)31-13-16-37-19-18-36-15-5-3-2-4-12-29)24-8-6-22(7-9-24)26-11-10-25(39-26)20-23(21-30)27(33)34/h17-21H,5-16H2,1-4H3,(H,35,38);7-12,23H,3-6,13-22H2,1-2H3,(H,34,37)(H,35,38);6-11,20H,2-5,12-19H2,1H3,(H,31,35)(H,33,34)/b25-18+;26-23+;23-20+
• InChIKey: FOIWYKYUMSTTRK-NMAQSSJLSA-N
• XLogP: 17.84
• TPSA: 353.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 59
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.65
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate (CID 158093228) is tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is CN(CCOC(=O)NCCOCCOCCCCCCCl)c1cc2cc3sc(/C=C(\C#N)C(=O)OC(C)(C)C)cc3cc2s1.CN(CCOC(=O)NCCOCCOCCCCCCCl)c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)s2)cc1.COCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(N(C)CCOC(=O)NCCOCCOCCCCCCCl)cc2)s1.

What is the InChIKey of tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

The InChIKey is FOIWYKYUMSTTRK-NMAQSSJLSA-N. The full InChI is InChI=1S/C32H42ClN3O6S2.C31H43ClN4O6S.C28H36ClN3O6S/c1-32(2,3)42-30(37)25(22-34)18-26-17-23-19-28-24(20-27(23)43-26)21-29(44-28)36(4)11-14-41-31(38)35-10-13-40-16-15-39-12-8-6-5-7-9-33;1-36(16-20-42-31(38)35-15-19-41-22-21-40-17-6-4-3-5-13-32)27-9-7-25(8-10-27)29-12-11-28(43-29)23-26(24-33)30(37)34-14-18-39-2;1-32(14-17-38-28(35)31-13-16-37-19-18-36-15-5-3-2-4-12-29)24-8-6-22(7-9-24)26-11-10-25(39-26)20-23(21-30)27(33)34/h17-21H,5-16H2,1-4H3,(H,35,38);7-12,23H,3-6,13-22H2,1-2H3,(H,34,37)(H,35,38);6-11,20H,2-5,12-19H2,1H3,(H,31,35)(H,33,34)/b25-18+;26-23+;23-20+.

What are the key properties of tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate?

tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate has a molecular weight of 1877.65 g/mol, XLogP of 17.84, 59 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]thieno[2,3-f][1]benzothiol-6-yl]-2-cyanoprop-2-enoate;(E)-3-[5-[4-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyloxy]ethyl-methylamino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;2-[4-[5-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]thiophen-2-yl]-N-methylanilino]ethyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 158093228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).