4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H13BrN6S — CID 4776746

IUPAC4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1sc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1Br
InChIInChI=1S/C18H13BrN6S/c1-2-14-13(19)8-15(26-14)16-22-18-12-9-21-25(11-6-4-3-5-7-11)17(12)20-10-24(18)23-16/h3-10H,2H2,1H3
InChIKeyFTHDIDKLXHFZCF-UHFFFAOYSA-N
MW425.32 g/mol
LogP4.52
Rot. Bonds3

About 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4776746) has the molecular formula C18H13BrN6S and a molecular weight of 425.32 g/mol. Its IUPAC name is 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4776746
Molecular FormulaC18H13BrN6S
Molecular Weight425.32 g/mol
Exact Mass424.01
IUPAC Name4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1sc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1Br
InChIInChI=1S/C18H13BrN6S/c1-2-14-13(19)8-15(26-14)16-22-18-12-9-21-25(11-6-4-3-5-7-11)17(12)20-10-24(18)23-16/h3-10H,2H2,1H3
InChIKeyFTHDIDKLXHFZCF-UHFFFAOYSA-N
XLogP4.52
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4776746) is 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1sc(-c2nc3c4cnn(-c5ccccc5)c4ncn3n2)cc1Br.
What is the InChIKey of 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is FTHDIDKLXHFZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN6S/c1-2-14-13(19)8-15(26-14)16-22-18-12-9-21-25(11-6-4-3-5-7-11)17(12)20-10-24(18)23-16/h3-10H,2H2,1H3.
What are the key properties of 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 425.32 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4776746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).