tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate

C61H70N10O11S2 — CID 162179281

About tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate

tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate (PubChem CID 162179281) has the molecular formula C61H70N10O11S2 and a molecular weight of 1183.42 g/mol. Its IUPAC name is tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate
• PubChem CID: 162179281
• Molecular Formula: C61H70N10O11S2
• Molecular Weight: 1183.42 g/mol
• Exact Mass: 1182.47
• IUPAC Name: tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate
• SMILES: CCc1nc(OCCOC(=O)OC(C)(C)C)c2cc(NC(C)(C)C(=O)OC)ccc2n1.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc4nc(CC)nc(OCCOC(=O)OC(C)(C)C)c4c3)C2=S)cc1C.[C-]#[N+]c1ccc(N=C=S)cc1C
• InChI: InChI=1S/C30H33N5O5S.C22H31N3O6.C9H6N2S/c1-9-24-32-23-13-11-20(17-21(23)25(33-24)38-14-15-39-28(37)40-29(3,4)5)35-27(41)34(26(36)30(35,6)7)19-10-12-22(31-8)18(2)16-19;1-8-17-23-16-10-9-14(25-22(5,6)19(26)28-7)13-15(16)18(24-17)29-11-12-30-20(27)31-21(2,3)4;1-7-5-8(11-6-12)3-4-9(7)10-2/h10-13,16-17H,9,14-15H2,1-7H3;9-10,13,25H,8,11-12H2,1-7H3;3-5H,1H3
• InChIKey: ZOUMYFHHHSSDEI-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 224.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.42
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate (CID 162179281) is tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate is CCc1nc(OCCOC(=O)OC(C)(C)C)c2cc(NC(C)(C)C(=O)OC)ccc2n1.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc4nc(CC)nc(OCCOC(=O)OC(C)(C)C)c4c3)C2=S)cc1C.[C-]#[N+]c1ccc(N=C=S)cc1C.

What is the InChIKey of tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate?

The InChIKey is ZOUMYFHHHSSDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5S.C22H31N3O6.C9H6N2S/c1-9-24-32-23-13-11-20(17-21(23)25(33-24)38-14-15-39-28(37)40-29(3,4)5)35-27(41)34(26(36)30(35,6)7)19-10-12-22(31-8)18(2)16-19;1-8-17-23-16-10-9-14(25-22(5,6)19(26)28-7)13-15(16)18(24-17)29-11-12-30-20(27)31-21(2,3)4;1-7-5-8(11-6-12)3-4-9(7)10-2/h10-13,16-17H,9,14-15H2,1-7H3;9-10,13,25H,8,11-12H2,1-7H3;3-5H,1H3.

What are the key properties of tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate?

tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate has a molecular weight of 1183.42 g/mol, XLogP of 13.46, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-ethyl-6-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]quinazolin-4-yl]oxyethyl carbonate;1-isocyano-4-isothiocyanato-2-methylbenzene;methyl 2-[[2-ethyl-4-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethoxy]quinazolin-6-yl]amino]-2-methylpropanoate is sourced from PubChem (CID 162179281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).