4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide

C59H58F6N12O6S4 — CID 166145619

About 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide

4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide (PubChem CID 166145619) has the molecular formula C59H58F6N12O6S4 and a molecular weight of 1273.45 g/mol. Its IUPAC name is 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide
• PubChem CID: 166145619
• Molecular Formula: C59H58F6N12O6S4
• Molecular Weight: 1273.45 g/mol
• Exact Mass: 1272.34
• IUPAC Name: 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide
• SMILES: [H]/N=C/c1scc(-c2c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)C=C)[C@@H](C)C4)nc(=O)n4c3c2SCC2(CC(C(=C)C(=O)N3[C@H](C)CN(c5nc(=O)n6c7c(c(-c8csc9[nH]c(=O)[nH]c89)c(C(F)(F)F)cc57)SCC5(CCC5)C6)C[C@@H]3C)C2)C4)c1C(N)=O
• InChI: InChI=1S/C59H58F6N12O6S4/c1-7-39(78)76-26(2)16-72(17-27(76)3)49-32-11-36(58(60,61)62)40(34-20-84-38(15-66)42(34)48(67)79)46-44(32)75(55(83)70-49)23-57(25-87-46)13-31(14-57)30(6)52(80)77-28(4)18-73(19-29(77)5)50-33-12-37(59(63,64)65)41(35-21-85-51-43(35)68-53(81)71-51)47-45(33)74(54(82)69-50)22-56(24-86-47)9-8-10-56/h7,11-12,15,20-21,26-29,31,66H,1,6,8-10,13-14,16-19,22-25H2,2-5H3,(H2,67,79)(H2,68,71,81)/b66-15+/t26-,27+,28-,29+,31?,57?
• InChIKey: HVUMGCDTEXKAFA-GXWUBMDOSA-N
• XLogP: 9.94
• TPSA: 232.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.45
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide?

The IUPAC name of 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide (CID 166145619) is 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide.

What is the SMILES notation for 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide?

The canonical SMILES for 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide is [H]/N=C/c1scc(-c2c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)C=C)[C@@H](C)C4)nc(=O)n4c3c2SCC2(CC(C(=C)C(=O)N3[C@H](C)CN(c5nc(=O)n6c7c(c(-c8csc9[nH]c(=O)[nH]c89)c(C(F)(F)F)cc57)SCC5(CCC5)C6)C[C@@H]3C)C2)C4)c1C(N)=O.

What is the InChIKey of 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide?

The InChIKey is HVUMGCDTEXKAFA-GXWUBMDOSA-N. The full InChI is InChI=1S/C59H58F6N12O6S4/c1-7-39(78)76-26(2)16-72(17-27(76)3)49-32-11-36(58(60,61)62)40(34-20-84-38(15-66)42(34)48(67)79)46-44(32)75(55(83)70-49)23-57(25-87-46)13-31(14-57)30(6)52(80)77-28(4)18-73(19-29(77)5)50-33-12-37(59(63,64)65)41(35-21-85-51-43(35)68-53(81)71-51)47-45(33)74(54(82)69-50)22-56(24-86-47)9-8-10-56/h7,11-12,15,20-21,26-29,31,66H,1,6,8-10,13-14,16-19,22-25H2,2-5H3,(H2,67,79)(H2,68,71,81)/b66-15+/t26-,27+,28-,29+,31?,57?.

What are the key properties of 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide?

4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide has a molecular weight of 1273.45 g/mol, XLogP of 9.94, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3'-[3-[(2S,6R)-2,6-dimethyl-4-[2-oxo-8-(2-oxo-1,3-dihydrothieno[2,3-d]imidazol-6-yl)-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-4-yl]piperazin-1-yl]-3-oxoprop-1-en-2-yl]-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-7-(trifluoromethyl)spiro[10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-12,1'-cyclobutane]-8-yl]-2-methanimidoylthiophene-3-carboxamide is sourced from PubChem (CID 166145619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).