methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate

C105H95IN20O30S4 — CID 159414748

About methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate

methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 159414748) has the molecular formula C105H95IN20O30S4 and a molecular weight of 2372.20 g/mol. Its IUPAC name is methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

• Compound Name: methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
• PubChem CID: 159414748
• Molecular Formula: C105H95IN20O30S4
• Molecular Weight: 2372.20 g/mol
• Exact Mass: 2370.45
• IUPAC Name: methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate
• SMILES: CCCOC(=O)Cc1nnc(SCc2ccc(Oc3cc(C(N)=O)c(O)c4ccccc34)c([N+](=O)[O-])c2)o1.CCCOC(=O)Cn1nnnc1SCc1ccc(Oc2cc(C(N)=O)c(O)c3ccccc23)c([N+](=O)[O-])c1.COC(=O)CCNC(=O)c1cc(Oc2ccc(CSc3nnnn3-c3ccccc3)cc2[N+](=O)[O-])c2ccccc2c1O.[H]/N=C(/c1cc(Oc2ccc(CSc3nnc(CC(=O)OCCC)o3)cc2[N+](=O)[O-])c2ccccc2c1O)I(C)CO
• InChI: InChI=1S/C29H24N6O7S.C27H27IN4O8S.C25H22N4O8S.C24H22N6O7S/c1-41-26(36)13-14-30-28(38)22-16-25(20-9-5-6-10-21(20)27(22)37)42-24-12-11-18(15-23(24)35(39)40)17-43-29-31-32-33-34(29)19-7-3-2-4-8-19;1-3-10-38-24(34)13-23-30-31-27(40-23)41-14-16-8-9-21(20(11-16)32(36)37)39-22-12-19(26(29)28(2)15-33)25(35)18-7-5-4-6-17(18)22;1-2-9-35-22(30)12-21-27-28-25(37-21)38-13-14-7-8-19(18(10-14)29(33)34)36-20-11-17(24(26)32)23(31)16-6-4-3-5-15(16)20;1-2-9-36-21(31)12-29-24(26-27-28-29)38-13-14-7-8-19(18(10-14)30(34)35)37-20-11-17(23(25)33)22(32)16-6-4-3-5-15(16)20/h2-12,15-16,37H,13-14,17H2,1H3,(H,30,38);4-9,11-12,29,33,35H,3,10,13-15H2,1-2H3;3-8,10-11,31H,2,9,12-13H2,1H3,(H2,26,32);3-8,10-11,32H,2,9,12-13H2,1H3,(H2,25,33)/b;29-26-
• InChIKey: LPAHAFHXIMWWSG-PFJUAETQSA-N
• XLogP: 18.73
• TPSA: 720.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 47
• Rotatable Bonds: 46
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2372.20
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?

The IUPAC name of methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate (CID 159414748) is methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate.

What is the SMILES notation for methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?

The canonical SMILES for methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate is CCCOC(=O)Cc1nnc(SCc2ccc(Oc3cc(C(N)=O)c(O)c4ccccc34)c([N+](=O)[O-])c2)o1.CCCOC(=O)Cn1nnnc1SCc1ccc(Oc2cc(C(N)=O)c(O)c3ccccc23)c([N+](=O)[O-])c1.COC(=O)CCNC(=O)c1cc(Oc2ccc(CSc3nnnn3-c3ccccc3)cc2[N+](=O)[O-])c2ccccc2c1O.[H]/N=C(/c1cc(Oc2ccc(CSc3nnc(CC(=O)OCCC)o3)cc2[N+](=O)[O-])c2ccccc2c1O)I(C)CO.

What is the InChIKey of methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?

The InChIKey is LPAHAFHXIMWWSG-PFJUAETQSA-N. The full InChI is InChI=1S/C29H24N6O7S.C27H27IN4O8S.C25H22N4O8S.C24H22N6O7S/c1-41-26(36)13-14-30-28(38)22-16-25(20-9-5-6-10-21(20)27(22)37)42-24-12-11-18(15-23(24)35(39)40)17-43-29-31-32-33-34(29)19-7-3-2-4-8-19;1-3-10-38-24(34)13-23-30-31-27(40-23)41-14-16-8-9-21(20(11-16)32(36)37)39-22-12-19(26(29)28(2)15-33)25(35)18-7-5-4-6-17(18)22;1-2-9-35-22(30)12-21-27-28-25(37-21)38-13-14-7-8-19(18(10-14)29(33)34)36-20-11-17(24(26)32)23(31)16-6-4-3-5-15(16)20;1-2-9-36-21(31)12-29-24(26-27-28-29)38-13-14-7-8-19(18(10-14)30(34)35)37-20-11-17(23(25)33)22(32)16-6-4-3-5-15(16)20/h2-12,15-16,37H,13-14,17H2,1H3,(H,30,38);4-9,11-12,29,33,35H,3,10,13-15H2,1-2H3;3-8,10-11,31H,2,9,12-13H2,1H3,(H2,26,32);3-8,10-11,32H,2,9,12-13H2,1H3,(H2,25,33)/b;29-26-;;.

What are the key properties of methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate?

methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 2372.20 g/mol, XLogP of 18.73, 46 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-hydroxy-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carbonyl]amino]propanoate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-nitrophenyl]methylsulfanyl]tetrazol-1-yl]acetate;propyl 2-[5-[[4-[4-hydroxy-3-[C-[hydroxymethyl(methyl)-λ3-iodanyl]carbonimidoyl]naphthalen-1-yl]oxy-3-nitrophenyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 159414748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).