5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C50H28N4OS2 — CID 129128242

IUPAC5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESCc1ccc(-c2cc(-c3ccc4oc5c6ccccc6c6nc7ccccc7n6c5c4c3)cc(-c3cccc4c3sc3cccnc34)c2)c2sc3cccnc3c12
InChIInChI=1S/C50H28N4OS2/c1-27-17-19-33(49-43(27)45-42(57-49)16-8-22-52-45)31-24-29(23-30(25-31)32-11-6-12-36-44-41(56-48(32)36)15-7-21-51-44)28-18-20-40-37(26-28)46-47(55-40)34-9-2-3-10-35(34)50-53-38-13-4-5-14-39(38)54(46)50/h2-26H,1H3
InChIKeyMMVHAZWVAHTIHN-UHFFFAOYSA-N
MW764.94 g/mol
LogP14.38
Rot. Bonds3

About 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 129128242) has the molecular formula C50H28N4OS2 and a molecular weight of 764.94 g/mol. Its IUPAC name is 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
PubChem CID129128242
Molecular FormulaC50H28N4OS2
Molecular Weight764.94 g/mol
Exact Mass764.17
IUPAC Name5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESCc1ccc(-c2cc(-c3ccc4oc5c6ccccc6c6nc7ccccc7n6c5c4c3)cc(-c3cccc4c3sc3cccnc34)c2)c2sc3cccnc3c12
InChIInChI=1S/C50H28N4OS2/c1-27-17-19-33(49-43(27)45-42(57-49)16-8-22-52-45)31-24-29(23-30(25-31)32-11-6-12-36-44-41(56-48(32)36)15-7-21-51-44)28-18-20-40-37(26-28)46-47(55-40)34-9-2-3-10-35(34)50-53-38-13-4-5-14-39(38)54(46)50/h2-26H,1H3
InChIKeyMMVHAZWVAHTIHN-UHFFFAOYSA-N
XLogP14.38
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The IUPAC name of 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 129128242) is 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The canonical SMILES for 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is Cc1ccc(-c2cc(-c3ccc4oc5c6ccccc6c6nc7ccccc7n6c5c4c3)cc(-c3cccc4c3sc3cccnc34)c2)c2sc3cccnc3c12.
What is the InChIKey of 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The InChIKey is MMVHAZWVAHTIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS2/c1-27-17-19-33(49-43(27)45-42(57-49)16-8-22-52-45)31-24-29(23-30(25-31)32-11-6-12-36-44-41(56-48(32)36)15-7-21-51-44)28-18-20-40-37(26-28)46-47(55-40)34-9-2-3-10-35(34)50-53-38-13-4-5-14-39(38)54(46)50/h2-26H,1H3.
What are the key properties of 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 764.94 g/mol, XLogP of 14.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-([1]benzothiolo[3,2-b]pyridin-6-yl)-5-(9-methyl-[1]benzothiolo[3,2-b]pyridin-6-yl)phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 129128242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).