1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol

C105H81Cl3N20O4S5 — CID 158208967

About 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol

1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol (PubChem CID 158208967) has the molecular formula C105H81Cl3N20O4S5 and a molecular weight of 1953.63 g/mol. Its IUPAC name is 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol.

Molecular Properties

• Compound Name: 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol
• PubChem CID: 158208967
• Molecular Formula: C105H81Cl3N20O4S5
• Molecular Weight: 1953.63 g/mol
• Exact Mass: 1950.44
• IUPAC Name: 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol
• SMILES: CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C)c(-c3ncc[nH]3)s2)ccn1.COc1ccc(C(O)c2cc(-c3ccncc3)sc2-c2ncc[nH]2)cc1.O[C@@H](c1ccc(Cl)cc1)c1cc(-c2ccncc2)sc1-c1ncc[nH]1.[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1Cc1ccc(Cl)cc1.[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1Cc1ccc2ccccc2c1
• InChI: InChI=1S/C24H23ClN4OS.C23H15N5S.C20H17N3O2S.C19H12ClN5S.C19H14ClN3OS/c1-15(30)12-19-13-17(8-9-26-19)21-14-20(23(31-21)24-27-10-11-28-24)22(29(2)3)16-4-6-18(25)7-5-16;1-24-20-19(13-15-6-7-16-4-2-3-5-17(16)12-15)22(23-25-10-11-26-23)29-21(20)18-8-9-27-28-14-18;1-25-15-4-2-14(3-5-15)18(24)16-12-17(13-6-8-21-9-7-13)26-19(16)20-22-10-11-23-20;1-21-16-15(10-12-2-4-14(20)5-3-12)18(19-22-8-9-23-19)26-17(16)13-6-7-24-25-11-13;20-14-3-1-13(2-4-14)17(24)15-11-16(12-5-7-21-8-6-12)25-18(15)19-22-9-10-23-19/h4-11,13-14,22H,12H2,1-3H3,(H,27,28);2-12,14H,13H2,(H,25,26);2-12,18,24H,1H3,(H,22,23);2-9,11H,10H2,(H,22,23);1-11,17,24H,(H,22,23)/t;;;;17-/m....0/s1
• InChIKey: GBVJJSWRPMUIIV-CNRGJFIBSA-N
• XLogP: 26.14
• TPSA: 312.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1953.63
LogP ≤ 5	26.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol?

The IUPAC name of 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol (CID 158208967) is 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol.

What is the SMILES notation for 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol?

The canonical SMILES for 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol is CC(=O)Cc1cc(-c2cc(C(c3ccc(Cl)cc3)N(C)C)c(-c3ncc[nH]3)s2)ccn1.COc1ccc(C(O)c2cc(-c3ccncc3)sc2-c2ncc[nH]2)cc1.O[C@@H](c1ccc(Cl)cc1)c1cc(-c2ccncc2)sc1-c1ncc[nH]1.[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1Cc1ccc(Cl)cc1.[C-]#[N+]c1c(-c2ccnnc2)sc(-c2ncc[nH]2)c1Cc1ccc2ccccc2c1.

What is the InChIKey of 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol?

The InChIKey is GBVJJSWRPMUIIV-CNRGJFIBSA-N. The full InChI is InChI=1S/C24H23ClN4OS.C23H15N5S.C20H17N3O2S.C19H12ClN5S.C19H14ClN3OS/c1-15(30)12-19-13-17(8-9-26-19)21-14-20(23(31-21)24-27-10-11-28-24)22(29(2)3)16-4-6-18(25)7-5-16;1-24-20-19(13-15-6-7-16-4-2-3-5-17(16)12-15)22(23-25-10-11-26-23)29-21(20)18-8-9-27-28-14-18;1-25-15-4-2-14(3-5-15)18(24)16-12-17(13-6-8-21-9-7-13)26-19(16)20-22-10-11-23-20;1-21-16-15(10-12-2-4-14(20)5-3-12)18(19-22-8-9-23-19)26-17(16)13-6-7-24-25-11-13;20-14-3-1-13(2-4-14)17(24)15-11-16(12-5-7-21-8-6-12)25-18(15)19-22-9-10-23-19/h4-11,13-14,22H,12H2,1-3H3,(H,27,28);2-12,14H,13H2,(H,25,26);2-12,18,24H,1H3,(H,22,23);2-9,11H,10H2,(H,22,23);1-11,17,24H,(H,22,23)/t;;;;17-/m....0/s1.

What are the key properties of 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol?

1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol has a molecular weight of 1953.63 g/mol, XLogP of 26.14, 24 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4-chlorophenyl)-(dimethylamino)methyl]-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]propan-2-one;(S)-(4-chlorophenyl)-[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]methanol;4-[4-[(4-chlorophenyl)methyl]-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]pyridazine;4-[5-(1H-imidazol-2-yl)-3-isocyano-4-(naphthalen-2-ylmethyl)thiophen-2-yl]pyridazine;[2-(1H-imidazol-2-yl)-5-pyridin-4-ylthiophen-3-yl]-(4-methoxyphenyl)methanol is sourced from PubChem (CID 158208967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).