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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C55H58N10O8S2 — CID 158594957

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 158594957) has the molecular formula C55H58N10O8S2 and a molecular weight of 1051.26 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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 158594957
• Molecular Formula: C55H58N10O8S2
• Molecular Weight: 1051.26 g/mol
• Exact Mass: 1050.39
• 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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc4nc(CC)nc(OCCO)c4c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc4nc(CC)nc(OCCOC(=O)OC(C)(C)C)c4c3)C2=S)cc1C
• InChI: InChI=1S/C30H33N5O5S.C25H25N5O3S/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;1-6-21-27-20-10-8-17(14-18(20)22(28-21)33-12-11-31)30-24(34)29(23(32)25(30,3)4)16-7-9-19(26-5)15(2)13-16/h10-13,16-17H,9,14-15H2,1-7H3;7-10,13-14,31H,6,11-12H2,1-4H3
• InChIKey: HUXJECHMPYBWCQ-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 181.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.26
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 158594957) 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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc4nc(CC)nc(OCCO)c4c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc4nc(CC)nc(OCCOC(=O)OC(C)(C)C)c4c3)C2=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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is HUXJECHMPYBWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5S.C25H25N5O3S/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;1-6-21-27-20-10-8-17(14-18(20)22(28-21)33-12-11-31)30-24(34)29(23(32)25(30,3)4)16-7-9-19(26-5)15(2)13-16/h10-13,16-17H,9,14-15H2,1-7H3;7-10,13-14,31H,6,11-12H2,1-4H3.

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 1051.26 g/mol, XLogP of 10.64, 13 rotatable bonds, 1 hydrogen bond donors, and 14 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-[2-ethyl-4-(2-hydroxyethoxy)quinazolin-6-yl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 158594957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).