6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine

C28H13N9OS — CID 138721898

IUPAC6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1cc2c(cn1)c1cncnc1n2-c1cc(-c2ccnc3sc4nccnc4c23)c2oc3ncncc3c2c1
InChIInChI=1S/C28H13N9OS/c1-4-33-27-22(23-28(39-27)34-6-5-32-23)15(1)16-7-14(8-17-20-11-31-13-36-26(20)38-24(16)17)37-21-2-3-29-9-18(21)19-10-30-12-35-25(19)37/h1-13H
InChIKeyCYNVTQSHYRWMRV-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.88
Rot. Bonds2

About 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine

6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 138721898) has the molecular formula C28H13N9OS and a molecular weight of 523.54 g/mol. Its IUPAC name is 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID138721898
Molecular FormulaC28H13N9OS
Molecular Weight523.54 g/mol
Exact Mass523.10
IUPAC Name6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1cc2c(cn1)c1cncnc1n2-c1cc(-c2ccnc3sc4nccnc4c23)c2oc3ncncc3c2c1
InChIInChI=1S/C28H13N9OS/c1-4-33-27-22(23-28(39-27)34-6-5-32-23)15(1)16-7-14(8-17-20-11-31-13-36-26(20)38-24(16)17)37-21-2-3-29-9-18(21)19-10-30-12-35-25(19)37/h1-13H
InChIKeyCYNVTQSHYRWMRV-UHFFFAOYSA-N
XLogP5.88
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 138721898) is 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine is c1cc2c(cn1)c1cncnc1n2-c1cc(-c2ccnc3sc4nccnc4c23)c2oc3ncncc3c2c1.
What is the InChIKey of 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is CYNVTQSHYRWMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13N9OS/c1-4-33-27-22(23-28(39-27)34-6-5-32-23)15(1)16-7-14(8-17-20-11-31-13-36-26(20)38-24(16)17)37-21-2-3-29-9-18(21)19-10-30-12-35-25(19)37/h1-13H.
What are the key properties of 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine?
6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 523.54 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-8-(8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 138721898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).