3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene

C21H12N2S — CID 134361459

IUPAC3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
SMILESc1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ncccc3c21
InChIInChI=1S/C21H12N2S/c1-3-9-15-12(6-1)17-14-8-5-11-22-19(14)18-13-7-2-4-10-16(13)24-21(18)20(17)23-15/h1-11,23H
InChIKeyXAAYMMMWGKYGPV-UHFFFAOYSA-N
MW324.41 g/mol
LogP6.24
Rot. Bonds

About 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene

3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene (PubChem CID 134361459) has the molecular formula C21H12N2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
PubChem CID134361459
Molecular FormulaC21H12N2S
Molecular Weight324.41 g/mol
Exact Mass324.07
IUPAC Name3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene
SMILESc1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ncccc3c21
InChIInChI=1S/C21H12N2S/c1-3-9-15-12(6-1)17-14-8-5-11-22-19(14)18-13-7-2-4-10-16(13)24-21(18)20(17)23-15/h1-11,23H
InChIKeyXAAYMMMWGKYGPV-UHFFFAOYSA-N
XLogP6.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene with MolForge

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Related Compounds

9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;ethane;methanethiol
CID 145055631
6-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 137421875
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CID 167223609
[1]benzothiolo[3,2-b]pyridine
CID 174218515
3,24-diazahexacyclo[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 102175677
11,15-dithia-8-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 163979264
21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118201063
21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene
CID 142755055
7,20-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;6-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene;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;9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 161144591
5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644
13,29,45-trithia-10,26,42-triazatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(48),2,4,6,8,11,14,16,18,20,22,24,27,30,32,34,36,38,40,43,46-henicosaene
CID 58420654
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CID 158699365

Frequently Asked Questions

What is the IUPAC name of 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene?
The IUPAC name of 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene (CID 134361459) is 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene.
What is the SMILES notation for 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene?
The canonical SMILES for 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene is c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ncccc3c21.
What is the InChIKey of 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene?
The InChIKey is XAAYMMMWGKYGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2S/c1-3-9-15-12(6-1)17-14-8-5-11-22-19(14)18-13-7-2-4-10-16(13)24-21(18)20(17)23-15/h1-11,23H.
What are the key properties of 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene?
3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene has a molecular weight of 324.41 g/mol, XLogP of 6.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-12,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 134361459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).