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

C94H78Cl10FN23O9S5 — CID 160922541

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

4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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 160922541) has the molecular formula C94H78Cl10FN23O9S5 and a molecular weight of 2207.67 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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: 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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: 160922541
• Molecular Formula: C94H78Cl10FN23O9S5
• Molecular Weight: 2207.67 g/mol
• Exact Mass: 2201.18
• IUPAC Name: 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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(N2CCOC(CF)C2)sc(-c2ncc[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(CO)C2)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(-c2[nH]ncc2C)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCO[C@H](CO)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H17Cl2N5O3S.C19H15Cl2FN4OS.C19H16Cl2N4OS.2C18H15Cl2N5O2S/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;1-23-16-15(13-3-2-11(20)8-14(13)21)17(18-24-4-5-25-18)28-19(16)26-6-7-27-12(9-22)10-26;1-11-10-23-24-16(11)18-15(13-4-3-12(20)9-14(13)21)17(22-2)19(27-18)25-5-7-26-8-6-25;2*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/h3-4,7,10,13H,5-6,8-9H2,1H3,(H,24,25,26);2-5,8,12H,6-7,9-10H2,(H,24,25);3-4,9-10H,5-8H2,1H3,(H,23,24);2*2-3,6,9,11,26H,4-5,7-8H2,(H,22,23,24)/t;;;11-;/m...0./s1
• InChIKey: SSFGQXXUKIANNA-AGDVODHCSA-N
• XLogP: 24.98
• TPSA: 332.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2207.67
LogP ≤ 5	24.98
H-Bond Donors ≤ 5	7
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 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methyl acetate (CID 160922541) is 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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 4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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(N2CCOC(CF)C2)sc(-c2ncc[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(CO)C2)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(-c2[nH]ncc2C)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-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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 SSFGQXXUKIANNA-AGDVODHCSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3S.C19H15Cl2FN4OS.C19H16Cl2N4OS.2C18H15Cl2N5O2S/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;1-23-16-15(13-3-2-11(20)8-14(13)21)17(18-24-4-5-25-18)28-19(16)26-6-7-27-12(9-22)10-26;1-11-10-23-24-16(11)18-15(13-4-3-12(20)9-14(13)21)17(22-2)19(27-18)25-5-7-26-8-6-25;2*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/h3-4,7,10,13H,5-6,8-9H2,1H3,(H,24,25,26);2-5,8,12H,6-7,9-10H2,(H,24,25);3-4,9-10H,5-8H2,1H3,(H,23,24);2*2-3,6,9,11,26H,4-5,7-8H2,(H,22,23,24)/t;;;11-;/m...0./s1.

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

4-[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-3-isocyanothiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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 2207.67 g/mol, XLogP of 24.98, 20 rotatable bonds, 7 hydrogen bond donors, and 27 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]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(4-methyl-1H-pyrazol-5-yl)thiophen-2-yl]morpholine;[(2S)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholin-2-yl]methanol;[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 160922541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).