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

C26H26N4O8S3 — CID 67236945

IUPACtert-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
SMILESCC(C)(C)OC(=O)n1c(=O)[nH]c2c(-c3sc(-c4scc5c4[nH]c(=O)n5C(=O)OC(C)(C)C)c4c3OCCO4)scc21
InChIInChI=1S/C26H26N4O8S3/c1-25(2,3)37-23(33)29-11-9-39-17(13(11)27-21(29)31)19-15-16(36-8-7-35-15)20(41-19)18-14-12(10-40-18)30(22(32)28-14)24(34)38-26(4,5)6/h9-10H,7-8H2,1-6H3,(H,27,31)(H,28,32)
InChIKeyWOPKIJUOVKKLMF-UHFFFAOYSA-N
MW618.72 g/mol
LogP5.83
Rot. Bonds2

About 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

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 (PubChem CID 67236945) has the molecular formula C26H26N4O8S3 and a molecular weight of 618.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67236945
Molecular FormulaC26H26N4O8S3
Molecular Weight618.72 g/mol
Exact Mass618.09
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)n1c(=O)[nH]c2c(-c3sc(-c4scc5c4[nH]c(=O)n5C(=O)OC(C)(C)C)c4c3OCCO4)scc21
InChIInChI=1S/C26H26N4O8S3/c1-25(2,3)37-23(33)29-11-9-39-17(13(11)27-21(29)31)19-15-16(36-8-7-35-15)20(41-19)18-14-12(10-40-18)30(22(32)28-14)24(34)38-26(4,5)6/h9-10H,7-8H2,1-6H3,(H,27,31)(H,28,32)
InChIKeyWOPKIJUOVKKLMF-UHFFFAOYSA-N
XLogP5.83
TPSA146.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1c(=O)[nH]c2c(-c3sc(-c4scc5c4[nH]c(=O)n5C(=O)OC(C)(C)C)c4c3OCCO4)scc21.
What is the InChIKey of 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?
The InChIKey is WOPKIJUOVKKLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O8S3/c1-25(2,3)37-23(33)29-11-9-39-17(13(11)27-21(29)31)19-15-16(36-8-7-35-15)20(41-19)18-14-12(10-40-18)30(22(32)28-14)24(34)38-26(4,5)6/h9-10H,7-8H2,1-6H3,(H,27,31)(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 618.72 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67236945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).