4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C22H24BrClN6OS — CID 4576283

IUPAC4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCOCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1
InChIInChI=1S/C22H24BrClN6OS/c1-2-31-12-11-28-7-9-29(10-8-28)22-27-26-19-14-25-20(15-5-3-4-6-17(15)24)16-13-18(23)32-21(16)30(19)22/h3-6,13H,2,7-12,14H2,1H3
InChIKeyUBZUMZVDCSFGGP-UHFFFAOYSA-N
MW535.90 g/mol
LogP4.25
Rot. Bonds6

About 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 4576283) has the molecular formula C22H24BrClN6OS and a molecular weight of 535.90 g/mol. Its IUPAC name is 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID4576283
Molecular FormulaC22H24BrClN6OS
Molecular Weight535.90 g/mol
Exact Mass534.06
IUPAC Name4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCCOCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1
InChIInChI=1S/C22H24BrClN6OS/c1-2-31-12-11-28-7-9-29(10-8-28)22-27-26-19-14-25-20(15-5-3-4-6-17(15)24)16-13-18(23)32-21(16)30(19)22/h3-6,13H,2,7-12,14H2,1H3
InChIKeyUBZUMZVDCSFGGP-UHFFFAOYSA-N
XLogP4.25
TPSA58.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 4576283) is 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is CCOCCN1CCN(c2nnc3n2-c2sc(Br)cc2C(c2ccccc2Cl)=NC3)CC1.
What is the InChIKey of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is UBZUMZVDCSFGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN6OS/c1-2-31-12-11-28-7-9-29(10-8-28)22-27-26-19-14-25-20(15-5-3-4-6-17(15)24)16-13-18(23)32-21(16)30(19)22/h3-6,13H,2,7-12,14H2,1H3.
What are the key properties of 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 535.90 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(2-chlorophenyl)-13-[4-(2-ethoxyethyl)piperazin-1-yl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 4576283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).