16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

C37H20N4OS — CID 140905713

IUPAC16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
SMILESc1cncc(-c2nc(-n3c4ccccc4c4cc5c(ccc6oc7ccccc7c65)cc43)nc3c2sc2ccccc23)c1
InChIInChI=1S/C37H20N4OS/c1-4-12-28-23(9-1)27-19-26-21(15-16-31-33(26)24-10-2-5-13-30(24)42-31)18-29(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
InChIKeyJFLPTSPXCBVIJF-UHFFFAOYSA-N
MW568.66 g/mol
LogP10.06
Rot. Bonds2

About 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene

16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (PubChem CID 140905713) has the molecular formula C37H20N4OS and a molecular weight of 568.66 g/mol. Its IUPAC name is 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.

Molecular Properties

Compound Name16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
PubChem CID140905713
Molecular FormulaC37H20N4OS
Molecular Weight568.66 g/mol
Exact Mass568.14
IUPAC Name16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
SMILESc1cncc(-c2nc(-n3c4ccccc4c4cc5c(ccc6oc7ccccc7c65)cc43)nc3c2sc2ccccc23)c1
InChIInChI=1S/C37H20N4OS/c1-4-12-28-23(9-1)27-19-26-21(15-16-31-33(26)24-10-2-5-13-30(24)42-31)18-29(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
InChIKeyJFLPTSPXCBVIJF-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 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene with MolForge

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Related Compounds

16-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718641
16-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718639
7-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129225008
16-(4-dibenzothiophen-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718603
16-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;16-[4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;20-pyridin-2-yl-16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 162083265
24-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118544025
2-benzo[a]carbazol-11-yl-4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167289432
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335507
18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335601
16-[4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 140905624
7-(15-phenyl-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-[1]benzofuro[2,3-b]carbazole
CID 171050951

Frequently Asked Questions

What is the IUPAC name of 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
The IUPAC name of 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene (CID 140905713) is 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene.
What is the SMILES notation for 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
The canonical SMILES for 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is c1cncc(-c2nc(-n3c4ccccc4c4cc5c(ccc6oc7ccccc7c65)cc43)nc3c2sc2ccccc23)c1.
What is the InChIKey of 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
The InChIKey is JFLPTSPXCBVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4OS/c1-4-12-28-23(9-1)27-19-26-21(15-16-31-33(26)24-10-2-5-13-30(24)42-31)18-29(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 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene?
16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-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 16-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene is sourced from PubChem (CID 140905713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).