4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine

C92H77Cl6F3N22O8S5 — CID 160533657

About 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine

4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine (PubChem CID 160533657) has the molecular formula C92H77Cl6F3N22O8S5 and a molecular weight of 2048.82 g/mol. Its IUPAC name is 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine
• PubChem CID: 160533657
• Molecular Formula: C92H77Cl6F3N22O8S5
• Molecular Weight: 2048.82 g/mol
• Exact Mass: 2044.30
• IUPAC Name: 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine
• SMILES: [C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc[nH]2)c1-c1ccc(OC)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(C(F)(F)F)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1cccc(OC)c1.[C-]#[N+]c1c(N2CCOCC2)sc(C2=CN=CC2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCO[C@@H](CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H15Cl2N3OS.C19H17ClN4O2S.C18H15Cl2N5O2S.C18H13ClF3N5OS.C18H17N5O2S/c1-22-17-16(14-3-2-13(20)10-15(14)21)18(12-4-5-23-11-12)26-19(17)24-6-8-25-9-7-24;1-21-16-15(13-4-3-12(25-2)11-14(13)20)17(18-22-5-6-23-18)27-19(16)24-7-9-26-10-8-24;1-21-15-14(12-3-2-10(19)6-13(12)20)16(17-22-9-23-24-17)28-18(15)25-4-5-27-11(7-25)8-26;1-23-14-13(11-3-2-10(8-12(11)19)18(20,21)22)15(16-24-9-25-26-16)29-17(14)27-4-6-28-7-5-27;1-19-15-14(12-4-3-5-13(10-12)24-2)16(17-20-11-21-22-17)26-18(15)23-6-8-25-9-7-23/h2-3,5,10-11H,4,6-9H2;3-6,11H,7-10H2,2H3,(H,22,23);2-3,6,9,11,26H,4-5,7-8H2,(H,22,23,24);2-3,8-9H,4-7H2,(H,24,25,26);3-5,10-11H,6-9H2,2H3,(H,20,21,22)/t;;11-;;/m..1../s1
• InChIKey: QVWKWXYRZQULNX-ANJLXPRTSA-N
• XLogP: 23.89
• TPSA: 288.59 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	2048.82
LogP ≤ 5	23.89
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-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?

The IUPAC name of 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine (CID 160533657) is 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine.

What is the SMILES notation for 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?

The canonical SMILES for 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(-c2ncc[nH]2)c1-c1ccc(OC)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(C(F)(F)F)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1cccc(OC)c1.[C-]#[N+]c1c(N2CCOCC2)sc(C2=CN=CC2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCO[C@@H](CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?

The InChIKey is QVWKWXYRZQULNX-ANJLXPRTSA-N. The full InChI is InChI=1S/C19H15Cl2N3OS.C19H17ClN4O2S.C18H15Cl2N5O2S.C18H13ClF3N5OS.C18H17N5O2S/c1-22-17-16(14-3-2-13(20)10-15(14)21)18(12-4-5-23-11-12)26-19(17)24-6-8-25-9-7-24;1-21-16-15(13-4-3-12(25-2)11-14(13)20)17(18-22-5-6-23-18)27-19(16)24-7-9-26-10-8-24;1-21-15-14(12-3-2-10(19)6-13(12)20)16(17-22-9-23-24-17)28-18(15)25-4-5-27-11(7-25)8-26;1-23-14-13(11-3-2-10(8-12(11)19)18(20,21)22)15(16-24-9-25-26-16)29-17(14)27-4-6-28-7-5-27;1-19-15-14(12-4-3-5-13(10-12)24-2)16(17-20-11-21-22-17)26-18(15)23-6-8-25-9-7-23/h2-3,5,10-11H,4,6-9H2;3-6,11H,7-10H2,2H3,(H,22,23);2-3,6,9,11,26H,4-5,7-8H2,(H,22,23,24);2-3,8-9H,4-7H2,(H,24,25,26);3-5,10-11H,6-9H2,2H3,(H,20,21,22)/t;;11-;;/m..1../s1.

What are the key properties of 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine?

4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine has a molecular weight of 2048.82 g/mol, XLogP of 23.89, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-chloro-4-methoxyphenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]morpholine;4-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(3H-pyrrol-4-yl)thiophen-2-yl]morpholine;[(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;4-[3-isocyano-4-(3-methoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine is sourced from PubChem (CID 160533657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).