13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene

C13H11N3OS2 — CID 512472

IUPAC13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
SMILESCOc1ccc2sc3c(c2c1)SCCn1cnnc1-3
InChIInChI=1S/C13H11N3OS2/c1-17-8-2-3-10-9(6-8)11-12(19-10)13-15-14-7-16(13)4-5-18-11/h2-3,6-7H,4-5H2,1H3
InChIKeyRJTPSTLBWRWMMZ-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.27
Rot. Bonds1

About 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene

13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene (PubChem CID 512472) has the molecular formula C13H11N3OS2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene.

Molecular Properties

Compound Name13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
PubChem CID512472
Molecular FormulaC13H11N3OS2
Molecular Weight289.39 g/mol
Exact Mass289.03
IUPAC Name13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
SMILESCOc1ccc2sc3c(c2c1)SCCn1cnnc1-3
InChIInChI=1S/C13H11N3OS2/c1-17-8-2-3-10-9(6-8)11-12(19-10)13-15-14-7-16(13)4-5-18-11/h2-3,6-7H,4-5H2,1H3
InChIKeyRJTPSTLBWRWMMZ-UHFFFAOYSA-N
XLogP3.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene with MolForge

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Related Compounds

3-(3-chloro-6-methoxy-1-benzothiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2414965
[1]Benzothieno[2,3-f]imidazo[1,2-d][1,4]thiazepine, 5,6-dihydro-9-methoxy-
CID 512473
5H-[1]Benzothieno[2,3-f]-1,2,4-triazolo[4,3-d][1,4]diazepine, 6,7-dihydro-9-methoxy-7-(2-methylpropyl)-
CID 512475
[1]Benzothieno[2,3-f]imidazo[1,2-d][1,4]thiazepine, 5,6-dihydro-9-methoxy-, 7-oxide
CID 512479
3-(1-Benzothiophen-2-yl)-4-ethyl-5-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazole
CID 57475318
3-{[(3-methoxyphenyl)methyl]sulfanyl}-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 931389
2-[1-[2-(4-Methoxyphenyl)ethyl]piperidin-4-ylidene]-13-thia-4,6,7-triazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraene
CID 23355024
3-(1-Benzothiophen-2-yl)-4-ethyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 57475319
5-[1-[2-(4-Methoxyphenyl)ethyl]piperidin-4-yl]-11-thia-3,4,6-triazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene
CID 139776016
4-Ethyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 931924
4-Benzyl-3-[(3-methoxyphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 2412272
3-[(3-methoxybenzyl)sulfanyl]-4-(prop-2-en-1-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole
CID 17383805

Frequently Asked Questions

What is the IUPAC name of 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
The IUPAC name of 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene (CID 512472) is 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene.
What is the SMILES notation for 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
The canonical SMILES for 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene is COc1ccc2sc3c(c2c1)SCCn1cnnc1-3.
What is the InChIKey of 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
The InChIKey is RJTPSTLBWRWMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-17-8-2-3-10-9(6-8)11-12(19-10)13-15-14-7-16(13)4-5-18-11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene?
13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene has a molecular weight of 289.39 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene is sourced from PubChem (CID 512472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).