22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C37H20N4OS — CID 126621807

IUPAC22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c2sc2ccccc23)c1
InChIInChI=1S/C37H20N4OS/c1-4-12-28-23(9-1)27-18-21-15-16-31-33(24-10-2-5-13-30(24)42-31)26(21)19-29(27)41(28)37-39-34(22-8-7-17-38-20-22)36-35(40-37)25-11-3-6-14-32(25)43-36/h1-20H
InChIKeyZTIWTNCTXFVDRB-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 126621807) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
PubChem CID126621807
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c2sc2ccccc23)c1
InChIInChI=1S/C37H20N4OS/c1-4-12-28-23(9-1)27-18-21-15-16-31-33(24-10-2-5-13-30(24)42-31)26(21)19-29(27)41(28)37-39-34(22-8-7-17-38-20-22)36-35(40-37)25-11-3-6-14-32(25)43-36/h1-20H
InChIKeyZTIWTNCTXFVDRB-UHFFFAOYSA-N
XLogP10.06
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

18-(4-Dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-fluoro-5-isoquinolin-5-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 134276447
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519473
4-(7-Fluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 146815707
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-1-yl)-6-(7-pyridin-3-yldibenzothiophen-2-yl)-1,3,5-triazine
CID 147710318
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148229630
2-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148256198
4-(7-Fluoro-3-methyldibenzofuran-4-yl)-3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium
CID 148306739
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
2-Fluoro-6,7-dimethyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464657
2-Fluoro-7-methyl-8-(3-methyl-[1]benzothiolo[3,2-d]pyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464743
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050269
2-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155050274

Frequently Asked Questions

What is the IUPAC name of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 126621807) is 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6oc7ccccc7c6c5cc43)nc3c2sc2ccccc23)c1.
What is the InChIKey of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is ZTIWTNCTXFVDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-4-12-28-23(9-1)27-18-21-15-16-31-33(24-10-2-5-13-30(24)42-31)26(21)19-29(27)41(28)37-39-34(22-8-7-17-38-20-22)36-35(40-37)25-11-3-6-14-32(25)43-36/h1-20H.
What are the key properties of 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 568.66 g/mol, XLogP of 10.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).