17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C22H19NS — CID 146250045

IUPAC17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)Nc1cc3sc4ccccc4c3cc1C2(C)C
InChIInChI=1S/C22H19NS/c1-13-8-9-16-18(10-13)23-19-12-21-15(11-17(19)22(16,2)3)14-6-4-5-7-20(14)24-21/h4-12,23H,1-3H3
InChIKeyOXZSPDDUPQITNI-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.75
Rot. Bonds

About 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 146250045) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID146250045
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)Nc1cc3sc4ccccc4c3cc1C2(C)C
InChIInChI=1S/C22H19NS/c1-13-8-9-16-18(10-13)23-19-12-21-15(11-17(19)22(16,2)3)14-6-4-5-7-20(14)24-21/h4-12,23H,1-3H3
InChIKeyOXZSPDDUPQITNI-UHFFFAOYSA-N
XLogP6.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

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14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459724
7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
CID 169030116
14-[5-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)naphthalen-1-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459758
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CID 59196182
15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
CID 145449904
bis(dibenzothiophene);ethane
CID 143921746
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
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1,4-dimethyldibenzothiophene;1,7-dimethyldibenzothiophene;1,8-dimethyldibenzothiophene;1,9-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;2,7,9,9-tetramethylfluorene
CID 160691046
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CID 118033780
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CID 134387503

Frequently Asked Questions

What is the IUPAC name of 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 146250045) is 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is Cc1ccc2c(c1)Nc1cc3sc4ccccc4c3cc1C2(C)C.
What is the InChIKey of 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is OXZSPDDUPQITNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-13-8-9-16-18(10-13)23-19-12-21-15(11-17(19)22(16,2)3)14-6-4-5-7-20(14)24-21/h4-12,23H,1-3H3.
What are the key properties of 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 329.47 g/mol, XLogP of 6.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,21,21-trimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 146250045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).