2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione

C23H16BrN5O4S — CID 67145573

IUPAC2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione
SMILESNc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16BrN5O4S/c24-14-9-16-17(33-11-32-16)10-18(14)34-23-27-19-15(5-6-26-20(19)25)28(23)7-8-29-21(30)12-3-1-2-4-13(12)22(29)31/h1-6,9-10H,7-8,11H2,(H2,25,26)
InChIKeyKHKBMZSCMYFJSD-UHFFFAOYSA-N
MW538.38 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 67145573) has the molecular formula C23H16BrN5O4S and a molecular weight of 538.38 g/mol. Its IUPAC name is 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID67145573
Molecular FormulaC23H16BrN5O4S
Molecular Weight538.38 g/mol
Exact Mass537.01
IUPAC Name2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione
SMILESNc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H16BrN5O4S/c24-14-9-16-17(33-11-32-16)10-18(14)34-23-27-19-15(5-6-26-20(19)25)28(23)7-8-29-21(30)12-3-1-2-4-13(12)22(29)31/h1-6,9-10H,7-8,11H2,(H2,25,26)
InChIKeyKHKBMZSCMYFJSD-UHFFFAOYSA-N
XLogP3.95
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione (CID 67145573) is 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione is Nc1nccc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is KHKBMZSCMYFJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5O4S/c24-14-9-16-17(33-11-32-16)10-18(14)34-23-27-19-15(5-6-26-20(19)25)28(23)7-8-29-21(30)12-3-1-2-4-13(12)22(29)31/h1-6,9-10H,7-8,11H2,(H2,25,26).
What are the key properties of 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 538.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 67145573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).