4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate

C90H72Cl10N24O7S5 — CID 160726725

About 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate

4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate (PubChem CID 160726725) has the molecular formula C90H72Cl10N24O7S5 and a molecular weight of 2116.59 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate.

Molecular Properties

• Compound Name: 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate
• PubChem CID: 160726725
• Molecular Formula: C90H72Cl10N24O7S5
• Molecular Weight: 2116.59 g/mol
• Exact Mass: 2110.15
• IUPAC Name: 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate
• SMILES: [C-]#[N+]c1c(N2CCOC(CCOC(C)=O)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ccn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2nn[nH]n2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H19Cl2N5O3S.2C18H14Cl2N4OS.C17H13Cl2N5OS.C16H12Cl2N6OS/c1-12(29)30-7-5-14-10-28(6-8-31-14)21-18(24-2)17(15-4-3-13(22)9-16(15)23)19(32-21)20-25-11-26-27-20;1-21-15-14(12-3-2-11(19)10-13(12)20)16(17-22-4-5-23-17)26-18(15)24-6-8-25-9-7-24;1-21-16-15(12-3-2-11(19)10-13(12)20)17(14-4-5-22-23-14)26-18(16)24-6-8-25-9-7-24;1-20-14-13(11-3-2-10(18)8-12(11)19)15(16-21-9-22-23-16)26-17(14)24-4-6-25-7-5-24;1-19-13-12(10-3-2-9(17)8-11(10)18)14(15-20-22-23-21-15)26-16(13)24-4-6-25-7-5-24/h3-4,9,11,14H,5-8,10H2,1H3,(H,25,26,27);2*2-5,10H,6-9H2,(H,22,23);2-3,8-9H,4-7H2,(H,21,22,23);2-3,8H,4-7H2,(H,20,21,22,23)
• InChIKey: RTUQQXBUAHCULD-UHFFFAOYSA-N
• XLogP: 25.40
• TPSA: 305.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.59
LogP ≤ 5	25.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate?

The IUPAC name of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate (CID 160726725) is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate.

What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate?

The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate is [C-]#[N+]c1c(N2CCOC(CCOC(C)=O)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ccn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2nn[nH]n2)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate?

The InChIKey is RTUQQXBUAHCULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S.2C18H14Cl2N4OS.C17H13Cl2N5OS.C16H12Cl2N6OS/c1-12(29)30-7-5-14-10-28(6-8-31-14)21-18(24-2)17(15-4-3-13(22)9-16(15)23)19(32-21)20-25-11-26-27-20;1-21-15-14(12-3-2-11(19)10-13(12)20)16(17-22-4-5-23-17)26-18(15)24-6-8-25-9-7-24;1-21-16-15(12-3-2-11(19)10-13(12)20)17(14-4-5-22-23-14)26-18(16)24-6-8-25-9-7-24;1-20-14-13(11-3-2-10(18)8-12(11)19)15(16-21-9-22-23-16)26-17(14)24-4-6-25-7-5-24;1-19-13-12(10-3-2-9(17)8-11(10)18)14(15-20-22-23-21-15)26-16(13)24-4-6-25-7-5-24/h3-4,9,11,14H,5-8,10H2,1H3,(H,25,26,27);2*2-5,10H,6-9H2,(H,22,23);2-3,8-9H,4-7H2,(H,21,22,23);2-3,8H,4-7H2,(H,20,21,22,23).

What are the key properties of 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate?

4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate has a molecular weight of 2116.59 g/mol, XLogP of 25.40, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-pyrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(2H-tetrazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;2-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]ethyl acetate is sourced from PubChem (CID 160726725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).