6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

C41H23N3OS — CID 118391172

IUPAC6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccc6sc7cccnc7c6c5)c4ccc32)cc1
InChIInChI=1S/C41H23N3OS/c1-2-9-24(10-3-1)43-31-13-6-4-11-28(31)37-33(43)19-17-26-27-18-20-34-38(41(27)45-40(26)37)29-12-5-7-14-32(29)44(34)25-16-21-35-30(23-25)39-36(46-35)15-8-22-42-39/h1-23H
InChIKeyOBBWFRJOMLZDSC-UHFFFAOYSA-N
MW605.72 g/mol
LogP11.54
Rot. Bonds2

About 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene

6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (PubChem CID 118391172) has the molecular formula C41H23N3OS and a molecular weight of 605.72 g/mol. Its IUPAC name is 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.

Molecular Properties

Compound Name6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
PubChem CID118391172
Molecular FormulaC41H23N3OS
Molecular Weight605.72 g/mol
Exact Mass605.16
IUPAC Name6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
SMILESc1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccc6sc7cccnc7c6c5)c4ccc32)cc1
InChIInChI=1S/C41H23N3OS/c1-2-9-24(10-3-1)43-31-13-6-4-11-28(31)37-33(43)19-17-26-27-18-20-34-38(41(27)45-40(26)37)29-12-5-7-14-32(29)44(34)25-16-21-35-30(23-25)39-36(46-35)15-8-22-42-39/h1-23H
InChIKeyOBBWFRJOMLZDSC-UHFFFAOYSA-N
XLogP11.54
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The IUPAC name of 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene (CID 118391172) is 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene.
What is the SMILES notation for 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The canonical SMILES for 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccc6sc7cccnc7c6c5)c4ccc32)cc1.
What is the InChIKey of 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
The InChIKey is OBBWFRJOMLZDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3OS/c1-2-9-24(10-3-1)43-31-13-6-4-11-28(31)37-33(43)19-17-26-27-18-20-34-38(41(27)45-40(26)37)29-12-5-7-14-32(29)44(34)25-16-21-35-30(23-25)39-36(46-35)15-8-22-42-39/h1-23H.
What are the key properties of 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene?
6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene has a molecular weight of 605.72 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-([1]benzothiolo[3,2-b]pyridin-8-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene is sourced from PubChem (CID 118391172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).