bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

C113H95Cl2F2N21O6S5 — CID 157415518

About bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol

bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (PubChem CID 157415518) has the molecular formula C113H95Cl2F2N21O6S5 and a molecular weight of 2112.38 g/mol. Its IUPAC name is bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

Molecular Properties

• Compound Name: bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• PubChem CID: 157415518
• Molecular Formula: C113H95Cl2F2N21O6S5
• Molecular Weight: 2112.38 g/mol
• Exact Mass: 2109.57
• IUPAC Name: bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol
• SMILES: CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)C3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)C3)c(-c3ncn[nH]3)s2)ccn1.COc1ccc(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)cc1C.OC(c1ccc(F)c(F)c1)c1cc(-c2ccncc2)sc1C1=NN=CC1.[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1C(O)c1ccc2ccccc2c1
• InChI: InChI=1S/2C25H24ClN5OS.C23H15N5OS.C21H19N3O2S.C19H13F2N3OS/c2*1-15-12-31(13-15)23(17-3-5-19(26)6-4-17)21-11-22(33-24(21)25-28-14-29-30-25)18-7-8-27-20(10-18)9-16(2)32;1-24-19-18(20(29)16-7-6-14-4-2-3-5-15(14)12-16)22(23-25-10-11-26-23)30-21(19)17-8-9-27-28-13-17;1-13-11-15(3-4-18(13)26-2)20(25)16-12-19(14-5-8-22-9-6-14)27-21(16)17-7-10-23-24-17;20-14-2-1-12(9-15(14)21)18(25)13-10-17(11-3-6-22-7-4-11)26-19(13)16-5-8-23-24-16/h2*3-8,10-11,14-15,23H,9,12-13H2,1-2H3,(H,28,29,30);2-13,20,29H,(H,25,26);3-6,8-12,20,25H,7H2,1-2H3;1-4,6-10,18,25H,5H2
• InChIKey: BOUKYQXDQCHDGN-UHFFFAOYSA-N
• XLogP: 24.96
• TPSA: 353.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2112.38
LogP ≤ 5	24.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The IUPAC name of bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol (CID 157415518) is bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol.

What is the SMILES notation for bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The canonical SMILES for bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)C3)c(-c3ncn[nH]3)s2)ccn1.CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N3CC(C)C3)c(-c3ncn[nH]3)s2)ccn1.COc1ccc(C(O)c2cc(-c3ccncc3)sc2C2=NN=CC2)cc1C.OC(c1ccc(F)c(F)c1)c1cc(-c2ccncc2)sc1C1=NN=CC1.[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1C(O)c1ccc2ccccc2c1.

What is the InChIKey of bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

The InChIKey is BOUKYQXDQCHDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24ClN5OS.C23H15N5OS.C21H19N3O2S.C19H13F2N3OS/c2*1-15-12-31(13-15)23(17-3-5-19(26)6-4-17)21-11-22(33-24(21)25-28-14-29-30-25)18-7-8-27-20(10-18)9-16(2)32;1-24-19-18(20(29)16-7-6-14-4-2-3-5-15(14)12-16)22(23-25-10-11-26-23)30-21(19)17-8-9-27-28-13-17;1-13-11-15(3-4-18(13)26-2)20(25)16-12-19(14-5-8-22-9-6-14)27-21(16)17-7-10-23-24-17;20-14-2-1-12(9-15(14)21)18(25)13-10-17(11-3-6-22-7-4-11)26-19(13)16-5-8-23-24-16/h2*3-8,10-11,14-15,23H,9,12-13H2,1-2H3,(H,28,29,30);2-13,20,29H,(H,25,26);3-6,8-12,20,25H,7H2,1-2H3;1-4,6-10,18,25H,5H2.

What are the key properties of bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol?

bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol has a molecular weight of 2112.38 g/mol, XLogP of 24.96, 27 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-[4-[(4-chlorophenyl)-(3-methylazetidin-1-yl)methyl]-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one);(3,4-difluorophenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;[2-(1H-imidazol-2-yl)-4-isocyano-5-pyridazin-4-ylthiophen-3-yl]-naphthalen-2-ylmethanol;(4-methoxy-3-methylphenyl)-[2-(4H-pyrazol-3-yl)-5-pyridin-4-ylthiophen-3-yl]methanol is sourced from PubChem (CID 157415518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).