tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate

C26H26N4O6S2 — CID 67236826

IUPACtert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)[nH]c2c(-c3ccc(-c4scc5c4[nH]c(=O)n5C(=O)OC(C)(C)C)cc3)scc21
InChIInChI=1S/C26H26N4O6S2/c1-25(2,3)35-23(33)29-15-11-37-19(17(15)27-21(29)31)13-7-9-14(10-8-13)20-18-16(12-38-20)30(22(32)28-18)24(34)36-26(4,5)6/h7-12H,1-6H3,(H,27,31)(H,28,32)
InChIKeyTVYMCADYOGAPLB-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.00
Rot. Bonds2

About tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate

tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate (PubChem CID 67236826) has the molecular formula C26H26N4O6S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
PubChem CID67236826
Molecular FormulaC26H26N4O6S2
Molecular Weight554.65 g/mol
Exact Mass554.13
IUPAC Nametert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)[nH]c2c(-c3ccc(-c4scc5c4[nH]c(=O)n5C(=O)OC(C)(C)C)cc3)scc21
InChIInChI=1S/C26H26N4O6S2/c1-25(2,3)35-23(33)29-15-11-37-19(17(15)27-21(29)31)13-7-9-14(10-8-13)20-18-16(12-38-20)30(22(32)28-18)24(34)36-26(4,5)6/h7-12H,1-6H3,(H,27,31)(H,28,32)
InChIKeyTVYMCADYOGAPLB-UHFFFAOYSA-N
XLogP6.00
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[5-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate
CID 67236945
tert-butyl 4-ethynyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 102136452
tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane
CID 158891194
tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;3,6-dibromo-9-methylcarbazole;dichloropalladium;4-[9-methyl-6-(2-oxo-1,3-dihydrothieno[3,4-d]imidazol-4-yl)carbazol-3-yl]-1,3-dihydrothieno[3,4-d]imidazol-2-one;bis(triphenylphosphane)
CID 157068588
tert-butyl 6-hydroxy-2,4-dioxopyrimidine-1-carboxylate
CID 90876047
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
tert-butyl 2,3-dioxo-4H-quinoxaline-1-carboxylate
CID 54078336
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
tert-butyl 2-oxo-4-phenylquinazoline-1-carboxylate
CID 84819280
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
CID 139840287
tert-butyl 2-oxo-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-3-carboxylate
CID 67232440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate?
The IUPAC name of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate (CID 67236826) is tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate?
The canonical SMILES for tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate is CC(C)(C)OC(=O)n1c(=O)[nH]c2c(-c3ccc(-c4scc5c4[nH]c(=O)n5C(=O)OC(C)(C)C)cc3)scc21.
What is the InChIKey of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate?
The InChIKey is TVYMCADYOGAPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6S2/c1-25(2,3)35-23(33)29-15-11-37-19(17(15)27-21(29)31)13-7-9-14(10-8-13)20-18-16(12-38-20)30(22(32)28-18)24(34)36-26(4,5)6/h7-12H,1-6H3,(H,27,31)(H,28,32).
What are the key properties of tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate?
tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 6.00, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-1H-thieno[3,4-d]imidazol-6-yl]phenyl]-2-oxo-1H-thieno[3,4-d]imidazole-3-carboxylate is sourced from PubChem (CID 67236826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).