5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C32H17N3OS — CID 146414051

IUPAC5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1cc2c3c(cccc3c1)-c1cnc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc1O2
InChIInChI=1S/C32H17N3OS/c1-3-12-25-19(9-1)22-15-16-23-20-10-2-4-14-27(20)37-30(23)29(22)35(25)32-33-17-24-21-11-5-7-18-8-6-13-26(28(18)21)36-31(24)34-32/h1-17H
InChIKeyUKNYKTADWAGHJZ-UHFFFAOYSA-N
MW491.58 g/mol
LogP8.87
Rot. Bonds1

About 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 146414051) has the molecular formula C32H17N3OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID146414051
Molecular FormulaC32H17N3OS
Molecular Weight491.58 g/mol
Exact Mass491.11
IUPAC Name5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1cc2c3c(cccc3c1)-c1cnc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc1O2
InChIInChI=1S/C32H17N3OS/c1-3-12-25-19(9-1)22-15-16-23-20-10-2-4-14-27(20)37-30(23)29(22)35(25)32-33-17-24-21-11-5-7-18-8-6-13-26(28(18)21)36-31(24)34-32/h1-17H
InChIKeyUKNYKTADWAGHJZ-UHFFFAOYSA-N
XLogP8.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 146414051) is 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1cc2c3c(cccc3c1)-c1cnc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc1O2.
What is the InChIKey of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is UKNYKTADWAGHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3OS/c1-3-12-25-19(9-1)22-15-16-23-20-10-2-4-14-27(20)37-30(23)29(22)35(25)32-33-17-24-21-11-5-7-18-8-6-13-26(28(18)21)36-31(24)34-32/h1-17H.
What are the key properties of 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 491.58 g/mol, XLogP of 8.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzothiolo[2,3-a]carbazol-12-yl)-8-oxa-4,6-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 146414051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).