tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)

C60H71F9N8O13S4 — CID 157289282

About tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)

tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157289282) has the molecular formula C60H71F9N8O13S4 and a molecular weight of 1411.52 g/mol. Its IUPAC name is tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157289282
• Molecular Formula: C60H71F9N8O13S4
• Molecular Weight: 1411.52 g/mol
• Exact Mass: 1410.39
• IUPAC Name: tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=Cc1cccc2sc(-c3c(NC(=O)CCN(CCOC)C(=O)OC(C)(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc12.C=Cc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C32H42N4O6S2.C22H26N4O2S2.2C2HF3O2.C2HF3O/c1-9-20-11-10-12-22-26(20)34-28(43-22)25-21-13-15-36(30(39)42-32(5,6)7)19-23(21)44-27(25)33-24(37)14-16-35(17-18-40-8)29(38)41-31(2,3)4;1-3-14-5-4-6-16-20(14)26-22(29-16)19-15-7-9-24-13-17(15)30-21(19)25-18(27)8-10-23-11-12-28-2;2*3-2(4,5)1(6)7;3-2(4,5)1-6/h9-12H,1,13-19H2,2-8H3,(H,33,37);3-6,23-24H,1,7-13H2,2H3,(H,25,27);2*(H,6,7);1H
• InChIKey: PHFQZUOWJMIYMQ-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 277.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.52
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid) (CID 157289282) is tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid) is C=Cc1cccc2sc(-c3c(NC(=O)CCN(CCOC)C(=O)OC(C)(C)C)sc4c3CCN(C(=O)OC(C)(C)C)C4)nc12.C=Cc1cccc2sc(-c3c(NC(=O)CCNCCOC)sc4c3CCNC4)nc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PHFQZUOWJMIYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6S2.C22H26N4O2S2.2C2HF3O2.C2HF3O/c1-9-20-11-10-12-22-26(20)34-28(43-22)25-21-13-15-36(30(39)42-32(5,6)7)19-23(21)44-27(25)33-24(37)14-16-35(17-18-40-8)29(38)41-31(2,3)4;1-3-14-5-4-6-16-20(14)26-22(29-16)19-15-7-9-24-13-17(15)30-21(19)25-18(27)8-10-23-11-12-28-2;2*3-2(4,5)1(6)7;3-2(4,5)1-6/h9-12H,1,13-19H2,2-8H3,(H,33,37);3-6,23-24H,1,7-13H2,2H3,(H,25,27);2*(H,6,7);1H.

What are the key properties of tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid)?

tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1411.52 g/mol, XLogP of 13.07, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-ethenyl-1,3-benzothiazol-2-yl)-2-[3-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;N-[3-(4-ethenyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(2-methoxyethylamino)propanamide;2,2,2-trifluoroacetaldehyde;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157289282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).