3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol

C23H21BrN2O2S — CID 52946791

IUPAC3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol
SMILESCOc1cc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2cc1O
InChIInChI=1S/C23H21BrN2O2S/c1-28-22-12-20-17(11-21(22)27)10-18(23(26-20)16-7-9-29-14-16)13-25-8-6-15-2-4-19(24)5-3-15/h2-5,7,9-12,14,25,27H,6,8,13H2,1H3
InChIKeySDPFUNAOGFAGGA-UHFFFAOYSA-N
MW469.40 g/mol
LogP5.77
Rot. Bonds7

About 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol

3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol (PubChem CID 52946791) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol
PubChem CID52946791
Molecular FormulaC23H21BrN2O2S
Molecular Weight469.40 g/mol
Exact Mass468.05
IUPAC Name3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol
SMILESCOc1cc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2cc1O
InChIInChI=1S/C23H21BrN2O2S/c1-28-22-12-20-17(11-21(22)27)10-18(23(26-20)16-7-9-29-14-16)13-25-8-6-15-2-4-19(24)5-3-15/h2-5,7,9-12,14,25,27H,6,8,13H2,1H3
InChIKeySDPFUNAOGFAGGA-UHFFFAOYSA-N
XLogP5.77
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol?
The IUPAC name of 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol (CID 52946791) is 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol.
What is the SMILES notation for 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol?
The canonical SMILES for 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol is COc1cc2nc(-c3ccsc3)c(CNCCc3ccc(Br)cc3)cc2cc1O.
What is the InChIKey of 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol?
The InChIKey is SDPFUNAOGFAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c1-28-22-12-20-17(11-21(22)27)10-18(23(26-20)16-7-9-29-14-16)13-25-8-6-15-2-4-19(24)5-3-15/h2-5,7,9-12,14,25,27H,6,8,13H2,1H3.
What are the key properties of 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol?
3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol has a molecular weight of 469.40 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)ethylamino]methyl]-7-methoxy-2-thiophen-3-ylquinolin-6-ol is sourced from PubChem (CID 52946791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).