9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide

C17H11N7O2S2 — CID 75202679

IUPAC9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide
SMILESCN1c2ccc(-c3nnc(-c4cccnc4)s3)nc2-c2ncncc2S1(=O)=O
InChIInChI=1S/C17H11N7O2S2/c1-24-12-5-4-11(17-23-22-16(27-17)10-3-2-6-18-7-10)21-14(12)15-13(28(24,25)26)8-19-9-20-15/h2-9H,1H3
InChIKeyIPUUKYPHMDLNLF-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.26
Rot. Bonds2

About 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide

9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide (PubChem CID 75202679) has the molecular formula C17H11N7O2S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide.

Molecular Properties

Compound Name9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide
PubChem CID75202679
Molecular FormulaC17H11N7O2S2
Molecular Weight409.46 g/mol
Exact Mass409.04
IUPAC Name9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide
SMILESCN1c2ccc(-c3nnc(-c4cccnc4)s3)nc2-c2ncncc2S1(=O)=O
InChIInChI=1S/C17H11N7O2S2/c1-24-12-5-4-11(17-23-22-16(27-17)10-3-2-6-18-7-10)21-14(12)15-13(28(24,25)26)8-19-9-20-15/h2-9H,1H3
InChIKeyIPUUKYPHMDLNLF-UHFFFAOYSA-N
XLogP2.26
TPSA114.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide with MolForge

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Related Compounds

9-methyl-4-(1-pyridin-3-ylpyrazol-4-yl)-8λ6-thia-3,9,14-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaene 8,8-dioxide
CID 75202676
2-(1-methyl-4-pyrimidin-2-ylpyrrolo[3,2-c]pyridin-6-yl)-5-pyridin-3-yl-1,3,4-thiadiazole
CID 123918244
4-pyridin-2-yl-6-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)thieno[3,2-c]pyridine
CID 123696099
12-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-7λ6-thia-3,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraene 7,7-dioxide
CID 75202820
4-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-6-pyrimidin-2-ylfuro[3,2-c]pyridine
CID 123528594
N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 123211049
(E)-N-ethoxy-6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1-methylsulfonyl-2,3-dihydro-1,5-naphthyridin-4-imine
CID 118081561
2-pyridin-3-yl-5-quinolin-6-yl-1,3,4-thiadiazole
CID 167901241
(E)-1-methyl-N-propoxy-6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2,3-dihydro-1,5-naphthyridin-4-imine
CID 118081538
N'-[6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1-methylsulfonyl-2H-1,5-naphthyridin-4-yl]methanesulfonohydrazide
CID 123139771
N-methyl-N-[(E)-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]methanesulfonamide
CID 118081817
methyl N-[[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-ylidene]amino]carbamate
CID 123621011

Frequently Asked Questions

What is the IUPAC name of 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide?
The IUPAC name of 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide (CID 75202679) is 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide.
What is the SMILES notation for 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide?
The canonical SMILES for 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide is CN1c2ccc(-c3nnc(-c4cccnc4)s3)nc2-c2ncncc2S1(=O)=O.
What is the InChIKey of 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide?
The InChIKey is IPUUKYPHMDLNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7O2S2/c1-24-12-5-4-11(17-23-22-16(27-17)10-3-2-6-18-7-10)21-14(12)15-13(28(24,25)26)8-19-9-20-15/h2-9H,1H3.
What are the key properties of 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide?
9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide has a molecular weight of 409.46 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-13-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)-8λ6-thia-3,5,9,14-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaene 8,8-dioxide is sourced from PubChem (CID 75202679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).