3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene

C43H24N4OS — CID 118506499

IUPAC3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)sc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8oc76)c54)cccc23)cc1
InChIInChI=1S/C43H24N4OS/c1-3-12-25(13-4-1)37-36-30-18-11-20-34(41(30)49-43(36)46-42(45-37)26-14-5-2-6-15-26)47-33-19-9-7-16-27(33)32-24-44-38-31(39(32)47)23-22-29-28-17-8-10-21-35(28)48-40(29)38/h1-24H
InChIKeyGWLCYMXCEWNJKN-UHFFFAOYSA-N
MW644.76 g/mol
LogP11.72
Rot. Bonds3

About 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene

3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene (PubChem CID 118506499) has the molecular formula C43H24N4OS and a molecular weight of 644.76 g/mol. Its IUPAC name is 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
PubChem CID118506499
Molecular FormulaC43H24N4OS
Molecular Weight644.76 g/mol
Exact Mass644.17
IUPAC Name3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
SMILESc1ccc(-c2nc(-c3ccccc3)c3c(n2)sc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8oc76)c54)cccc23)cc1
InChIInChI=1S/C43H24N4OS/c1-3-12-25(13-4-1)37-36-30-18-11-20-34(41(30)49-43(36)46-42(45-37)26-14-5-2-6-15-26)47-33-19-9-7-16-27(33)32-24-44-38-31(39(32)47)23-22-29-28-17-8-10-21-35(28)48-40(29)38/h1-24H
InChIKeyGWLCYMXCEWNJKN-UHFFFAOYSA-N
XLogP11.72
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
The IUPAC name of 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene (CID 118506499) is 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
The canonical SMILES for 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene is c1ccc(-c2nc(-c3ccccc3)c3c(n2)sc2c(-n4c5ccccc5c5cnc6c(ccc7c8ccccc8oc76)c54)cccc23)cc1.
What is the InChIKey of 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
The InChIKey is GWLCYMXCEWNJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N4OS/c1-3-12-25(13-4-1)37-36-30-18-11-20-34(41(30)49-43(36)46-42(45-37)26-14-5-2-6-15-26)47-33-19-9-7-16-27(33)32-24-44-38-31(39(32)47)23-22-29-28-17-8-10-21-35(28)48-40(29)38/h1-24H.
What are the key properties of 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene?
3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene has a molecular weight of 644.76 g/mol, XLogP of 11.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diphenyl-[1]benzothiolo[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 118506499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).