12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene

C12H11N3S2 — CID 107646330

IUPAC12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene
SMILESCCc1nn2c3c(nc2s1)-c1ccsc1CC3
InChIInChI=1S/C12H11N3S2/c1-2-10-14-15-8-3-4-9-7(5-6-16-9)11(8)13-12(15)17-10/h5-6H,2-4H2,1H3
InChIKeySMYVDWKBEMFTDK-UHFFFAOYSA-N
MW261.38 g/mol
LogP3.18
Rot. Bonds1

About 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene

12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene (PubChem CID 107646330) has the molecular formula C12H11N3S2 and a molecular weight of 261.38 g/mol. Its IUPAC name is 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene.

Molecular Properties

Compound Name12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene
PubChem CID107646330
Molecular FormulaC12H11N3S2
Molecular Weight261.38 g/mol
Exact Mass261.04
IUPAC Name12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene
SMILESCCc1nn2c3c(nc2s1)-c1ccsc1CC3
InChIInChI=1S/C12H11N3S2/c1-2-10-14-15-8-3-4-9-7(5-6-16-9)11(8)13-12(15)17-10/h5-6H,2-4H2,1H3
InChIKeySMYVDWKBEMFTDK-UHFFFAOYSA-N
XLogP3.18
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene with MolForge

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Related Compounds

6-(4-chlorophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219051
14-methyl-5-thia-10,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,11,13,15-hexaene
CID 115404323
2-ethyl-6-(2-fluorophenyl)-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 107646431
2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219003
13-ethyl-9,9-dimethyl-8-oxa-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene
CID 107646342
2-ethyl-5,5-dimethyl-7,8-dihydro-6H-[1,3,4]thiadiazolo[3,2-a]benzimidazole
CID 107646230
6-(3,4-dimethylphenyl)-2-ethyl-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209833
1-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)butan-1-amine
CID 55122489
4-ethyl-5,11λ6-dithia-2,3,7-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,6-triene 11,11-dioxide
CID 107646427
4-methoxy-13-methyl-14-thia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2(7),3,5,12,15-hexaene
CID 107646500
12-benzyl-4,5-dimethoxy-13-thia-10,11,15-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11,14-hexaene
CID 10090107
14-bromo-15-thia-12,13,17-triazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(11),2,4,6,13,16-hexaene
CID 43337108

Frequently Asked Questions

What is the IUPAC name of 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene?
The IUPAC name of 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene (CID 107646330) is 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene.
What is the SMILES notation for 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene?
The canonical SMILES for 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene is CCc1nn2c3c(nc2s1)-c1ccsc1CC3.
What is the InChIKey of 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene?
The InChIKey is SMYVDWKBEMFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S2/c1-2-10-14-15-8-3-4-9-7(5-6-16-9)11(8)13-12(15)17-10/h5-6H,2-4H2,1H3.
What are the key properties of 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene?
12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene has a molecular weight of 261.38 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-5,13-dithia-10,11,15-triazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),3,11,14-pentaene is sourced from PubChem (CID 107646330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).