1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea

C36H42N8O8S4 — CID 142522699

IUPAC1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea
SMILESCC(C)(O)c1cnc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CC(C2Cc5cc6c(c(NC(=O)N=S(N)(=O)c7ncc(C(C)(C)O)s7)c5C2)OCC6)O4)CCC3)s1
InChIInChI=1S/C36H42N8O8S4/c1-35(2,47)26-15-39-33(53-26)55(37,49)43-31(45)41-28-21-7-5-6-17(21)13-25-23(28)14-24(52-25)20-11-19-10-18-8-9-51-30(18)29(22(19)12-20)42-32(46)44-56(38,50)34-40-16-27(54-34)36(3,4)48/h10,13,15-16,20,24,47-48H,5-9,11-12,14H2,1-4H3,(H3,37,41,43,45,49)(H3,38,42,44,46,50)
InChIKeyONDKXYZKRJRMHI-UHFFFAOYSA-N
MW843.05 g/mol
LogP5.06
Rot. Bonds7

About 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea

1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea (PubChem CID 142522699) has the molecular formula C36H42N8O8S4 and a molecular weight of 843.05 g/mol. Its IUPAC name is 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea
PubChem CID142522699
Molecular FormulaC36H42N8O8S4
Molecular Weight843.05 g/mol
Exact Mass842.20
IUPAC Name1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea
SMILESCC(C)(O)c1cnc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CC(C2Cc5cc6c(c(NC(=O)N=S(N)(=O)c7ncc(C(C)(C)O)s7)c5C2)OCC6)O4)CCC3)s1
InChIInChI=1S/C36H42N8O8S4/c1-35(2,47)26-15-39-33(53-26)55(37,49)43-31(45)41-28-21-7-5-6-17(21)13-25-23(28)14-24(52-25)20-11-19-10-18-8-9-51-30(18)29(22(19)12-20)42-32(46)44-56(38,50)34-40-16-27(54-34)36(3,4)48/h10,13,15-16,20,24,47-48H,5-9,11-12,14H2,1-4H3,(H3,37,41,43,45,49)(H3,38,42,44,46,50)
InChIKeyONDKXYZKRJRMHI-UHFFFAOYSA-N
XLogP5.06
TPSA253.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 55.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea?
The IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea (CID 142522699) is 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea.
What is the SMILES notation for 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea?
The canonical SMILES for 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea is CC(C)(O)c1cnc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CC(C2Cc5cc6c(c(NC(=O)N=S(N)(=O)c7ncc(C(C)(C)O)s7)c5C2)OCC6)O4)CCC3)s1.
What is the InChIKey of 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea?
The InChIKey is ONDKXYZKRJRMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O8S4/c1-35(2,47)26-15-39-33(53-26)55(37,49)43-31(45)41-28-21-7-5-6-17(21)13-25-23(28)14-24(52-25)20-11-19-10-18-8-9-51-30(18)29(22(19)12-20)42-32(46)44-56(38,50)34-40-16-27(54-34)36(3,4)48/h10,13,15-16,20,24,47-48H,5-9,11-12,14H2,1-4H3,(H3,37,41,43,45,49)(H3,38,42,44,46,50).
What are the key properties of 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea?
1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea has a molecular weight of 843.05 g/mol, XLogP of 5.06, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-3-[2-[8-[[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-6-yl]-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-4-yl]urea is sourced from PubChem (CID 142522699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).