9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine

C46H34N2O2S2 — CID 135159295

IUPAC9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESC1=CC2[C@H](C=C1)Oc1cc(-c3cccc4sc5ccncc5c34)ccc1C21C2C=CC(c3cccc4sc5cc[nH]c5c34)=CC2OC2=CCCC[C@H]21
InChIInChI=1S/C46H34N2O2S2/c1-3-11-35-31(9-1)46(33-17-15-26(23-37(33)49-35)28-7-5-13-40-43(28)30-25-47-21-19-39(30)51-40)32-10-2-4-12-36(32)50-38-24-27(16-18-34(38)46)29-8-6-14-41-44(29)45-42(52-41)20-22-48-45/h1,3,5-9,11-25,31-32,34-35,38,48H,2,4,10H2/t31?,32-,34?,35+,38?,46?/m1/s1
InChIKeyOXPFJOJYDNLONY-YMOIZDAGSA-N
MW710.92 g/mol
LogP11.91
Rot. Bonds2

About 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine

9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 135159295) has the molecular formula C46H34N2O2S2 and a molecular weight of 710.92 g/mol. Its IUPAC name is 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine.

Molecular Properties

Compound Name9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine
PubChem CID135159295
Molecular FormulaC46H34N2O2S2
Molecular Weight710.92 g/mol
Exact Mass710.21
IUPAC Name9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine
SMILESC1=CC2[C@H](C=C1)Oc1cc(-c3cccc4sc5ccncc5c34)ccc1C21C2C=CC(c3cccc4sc5cc[nH]c5c34)=CC2OC2=CCCC[C@H]21
InChIInChI=1S/C46H34N2O2S2/c1-3-11-35-31(9-1)46(33-17-15-26(23-37(33)49-35)28-7-5-13-40-43(28)30-25-47-21-19-39(30)51-40)32-10-2-4-12-36(32)50-38-24-27(16-18-34(38)46)29-8-6-14-41-44(29)45-42(52-41)20-22-48-45/h1,3,5-9,11-25,31-32,34-35,38,48H,2,4,10H2/t31?,32-,34?,35+,38?,46?/m1/s1
InChIKeyOXPFJOJYDNLONY-YMOIZDAGSA-N
XLogP11.91
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.92
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine (CID 135159295) is 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine is C1=CC2[C@H](C=C1)Oc1cc(-c3cccc4sc5ccncc5c34)ccc1C21C2C=CC(c3cccc4sc5cc[nH]c5c34)=CC2OC2=CCCC[C@H]21.
What is the InChIKey of 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is OXPFJOJYDNLONY-YMOIZDAGSA-N. The full InChI is InChI=1S/C46H34N2O2S2/c1-3-11-35-31(9-1)46(33-17-15-26(23-37(33)49-35)28-7-5-13-40-43(28)30-25-47-21-19-39(30)51-40)32-10-2-4-12-36(32)50-38-24-27(16-18-34(38)46)29-8-6-14-41-44(29)45-42(52-41)20-22-48-45/h1,3,5-9,11-25,31-32,34-35,38,48H,2,4,10H2/t31?,32-,34?,35+,38?,46?/m1/s1.
What are the key properties of 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine?
9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 710.92 g/mol, XLogP of 11.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(9aS,10'aS)-6-(1H-[1]benzothiolo[3,2-b]pyrrol-8-yl)spiro[1,2,3,8a,9a,10a-hexahydroxanthene-9,9'-8a,10a-dihydroxanthene]-3'-yl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 135159295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).