6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C29H13N7OS2 — CID 138721776

IUPAC6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)sc1ccc(-c3ccnc4c3oc3ncc(-c5ncnc6c5sc5ncncc56)cc34)cc12
InChIInChI=1S/C29H13N7OS2/c1-2-21-18(17-3-5-30-11-22(17)38-21)7-14(1)16-4-6-32-24-19-8-15(9-33-28(19)37-26(16)24)23-27-25(35-13-34-23)20-10-31-12-36-29(20)39-27/h1-13H
InChIKeyZXASSLPKRWIYSO-UHFFFAOYSA-N
MW539.61 g/mol
LogP7.42
Rot. Bonds2

About 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 138721776) has the molecular formula C29H13N7OS2 and a molecular weight of 539.61 g/mol. Its IUPAC name is 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID138721776
Molecular FormulaC29H13N7OS2
Molecular Weight539.61 g/mol
Exact Mass539.06
IUPAC Name6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESc1cc2c(cn1)sc1ccc(-c3ccnc4c3oc3ncc(-c5ncnc6c5sc5ncncc56)cc34)cc12
InChIInChI=1S/C29H13N7OS2/c1-2-21-18(17-3-5-30-11-22(17)38-21)7-14(1)16-4-6-32-24-19-8-15(9-33-28(19)37-26(16)24)23-27-25(35-13-34-23)20-10-31-12-36-29(20)39-27/h1-13H
InChIKeyZXASSLPKRWIYSO-UHFFFAOYSA-N
XLogP7.42
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 138721776) is 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is c1cc2c(cn1)sc1ccc(-c3ccnc4c3oc3ncc(-c5ncnc6c5sc5ncncc56)cc34)cc12.
What is the InChIKey of 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is ZXASSLPKRWIYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H13N7OS2/c1-2-21-18(17-3-5-30-11-22(17)38-21)7-14(1)16-4-6-32-24-19-8-15(9-33-28(19)37-26(16)24)23-27-25(35-13-34-23)20-10-31-12-36-29(20)39-27/h1-13H.
What are the key properties of 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 539.61 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-([1]benzothiolo[2,3-c]pyridin-6-yl)-12-(8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-6-yl)-8-oxa-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 138721776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).