4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C28H13N9OS — CID 138721963

IUPAC4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc2c(c1)c1ncncc1n2-c1cc(-c2ncc3oc4ncncc4c3n2)c2sc3ncncc3c2c1
InChIInChI=1S/C28H13N9OS/c1-2-4-20-15(3-1)23-21(9-31-11-33-23)37(20)14-5-16-18-7-29-13-35-28(18)39-25(16)17(6-14)26-32-10-22-24(36-26)19-8-30-12-34-27(19)38-22/h1-13H
InChIKeyNHGOAHWQRYIVCR-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.88
Rot. Bonds2

About 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 138721963) has the molecular formula C28H13N9OS and a molecular weight of 523.54 g/mol. Its IUPAC name is 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID138721963
Molecular FormulaC28H13N9OS
Molecular Weight523.54 g/mol
Exact Mass523.10
IUPAC Name4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc2c(c1)c1ncncc1n2-c1cc(-c2ncc3oc4ncncc4c3n2)c2sc3ncncc3c2c1
InChIInChI=1S/C28H13N9OS/c1-2-4-20-15(3-1)23-21(9-31-11-33-23)37(20)14-5-16-18-7-29-13-35-28(18)39-25(16)17(6-14)26-32-10-22-24(36-26)19-8-30-12-34-27(19)38-22/h1-13H
InChIKeyNHGOAHWQRYIVCR-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 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 138721963) is 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc2c(c1)c1ncncc1n2-c1cc(-c2ncc3oc4ncncc4c3n2)c2sc3ncncc3c2c1.
What is the InChIKey of 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is NHGOAHWQRYIVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13N9OS/c1-2-4-20-15(3-1)23-21(9-31-11-33-23)37(20)14-5-16-18-7-29-13-35-28(18)39-25(16)17(6-14)26-32-10-22-24(36-26)19-8-30-12-34-27(19)38-22/h1-13H.
What are the key properties of 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene 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 4-(6-pyrimido[5,4-b]indol-5-yl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-8-oxa-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 138721963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).