3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate

C92H74Cl9FN24O8S5 — CID 161246935

About 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate

3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate (PubChem CID 161246935) has the molecular formula C92H74Cl9FN24O8S5 and a molecular weight of 2142.17 g/mol. Its IUPAC name is 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate
• PubChem CID: 161246935
• Molecular Formula: C92H74Cl9FN24O8S5
• Molecular Weight: 2142.17 g/mol
• Exact Mass: 2136.19
• IUPAC Name: 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate
• SMILES: [C-]#[N+]c1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(COC(C)=O)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(O)cc1Cl.[C-]#[N+]c1c(N2CCO[C@H](CC)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCO[C@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H17Cl2N5O3S.C19H17Cl2N5OS.C18H14Cl2FN5OS.C18H12Cl2N4OS.C17H14ClN5O2S/c1-11(28)30-9-13-8-27(5-6-29-13)20-17(23-2)16(14-4-3-12(21)7-15(14)22)18(31-20)19-24-10-25-26-19;1-3-12-9-26(6-7-27-12)19-16(22-2)15(13-5-4-11(20)8-14(13)21)17(28-19)18-23-10-24-25-18;1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26;1-21-15-14(12-3-2-11(19)8-13(12)20)17(18-22-9-23-24-18)26-16(15)10-4-6-25-7-5-10;1-19-14-13(11-3-2-10(24)8-12(11)18)15(16-20-9-21-22-16)26-17(14)23-4-6-25-7-5-23/h3-4,7,10,13H,5-6,8-9H2,1H3,(H,24,25,26);4-5,8,10,12H,3,6-7,9H2,1H3,(H,23,24,25);2-3,6,9,11H,4-5,7-8H2,(H,23,24,25);2-4,8-9H,5-7H2,(H,22,23,24);2-3,8-9,24H,4-7H2,(H,20,21,22)/t;12-;11-;;/m.11../s1
• InChIKey: VATKUMFIHNPVIS-CGXCVDMJSA-N
• XLogP: 25.54
• TPSA: 335.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2142.17
LogP ≤ 5	25.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate?

The IUPAC name of 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate (CID 161246935) is 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate.

What is the SMILES notation for 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate?

The canonical SMILES for 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate is [C-]#[N+]c1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(COC(C)=O)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(O)cc1Cl.[C-]#[N+]c1c(N2CCO[C@H](CC)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCO[C@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate?

The InChIKey is VATKUMFIHNPVIS-CGXCVDMJSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3S.C19H17Cl2N5OS.C18H14Cl2FN5OS.C18H12Cl2N4OS.C17H14ClN5O2S/c1-11(28)30-9-13-8-27(5-6-29-13)20-17(23-2)16(14-4-3-12(21)7-15(14)22)18(31-20)19-24-10-25-26-19;1-3-12-9-26(6-7-27-12)19-16(22-2)15(13-5-4-11(20)8-14(13)21)17(28-19)18-23-10-24-25-18;1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26;1-21-15-14(12-3-2-11(19)8-13(12)20)17(18-22-9-23-24-18)26-16(15)10-4-6-25-7-5-10;1-19-14-13(11-3-2-10(24)8-12(11)18)15(16-20-9-21-22-16)26-17(14)23-4-6-25-7-5-23/h3-4,7,10,13H,5-6,8-9H2,1H3,(H,24,25,26);4-5,8,10,12H,3,6-7,9H2,1H3,(H,23,24,25);2-3,6,9,11H,4-5,7-8H2,(H,23,24,25);2-4,8-9H,5-7H2,(H,22,23,24);2-3,8-9,24H,4-7H2,(H,20,21,22)/t;12-;11-;;/m.11../s1.

What are the key properties of 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate?

3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate has a molecular weight of 2142.17 g/mol, XLogP of 25.54, 19 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-isocyano-5-morpholin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]phenol;5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate is sourced from PubChem (CID 161246935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).