4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene

C12H9BrN4S2 — CID 139805339

IUPAC4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene
SMILESCc1nnc2cc3c(nn12)-c1cc(Br)sc1SCC3
InChIInChI=1S/C12H9BrN4S2/c1-6-14-15-10-4-7-2-3-18-12-8(5-9(13)19-12)11(7)16-17(6)10/h4-5H,2-3H2,1H3
InChIKeyUBZITDBECHCDID-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.57
Rot. Bonds

About 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene

4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene (PubChem CID 139805339) has the molecular formula C12H9BrN4S2 and a molecular weight of 353.27 g/mol. Its IUPAC name is 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene.

Molecular Properties

Compound Name4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene
PubChem CID139805339
Molecular FormulaC12H9BrN4S2
Molecular Weight353.27 g/mol
Exact Mass351.95
IUPAC Name4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene
SMILESCc1nnc2cc3c(nn12)-c1cc(Br)sc1SCC3
InChIInChI=1S/C12H9BrN4S2/c1-6-14-15-10-4-7-2-3-18-12-8(5-9(13)19-12)11(7)16-17(6)10/h4-5H,2-3H2,1H3
InChIKeyUBZITDBECHCDID-UHFFFAOYSA-N
XLogP3.57
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene?
The IUPAC name of 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene (CID 139805339) is 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene.
What is the SMILES notation for 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene?
The canonical SMILES for 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene is Cc1nnc2cc3c(nn12)-c1cc(Br)sc1SCC3.
What is the InChIKey of 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene?
The InChIKey is UBZITDBECHCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4S2/c1-6-14-15-10-4-7-2-3-18-12-8(5-9(13)19-12)11(7)16-17(6)10/h4-5H,2-3H2,1H3.
What are the key properties of 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene?
4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene has a molecular weight of 353.27 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene is sourced from PubChem (CID 139805339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).