methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate

C24H26BrNO3S — CID 15923089

IUPACmethyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2c(C)sc(C)c2COc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H26BrNO3S/c1-16-22(12-13-26-14-18-4-6-19(7-5-18)24(27)28-3)23(17(2)30-16)15-29-21-10-8-20(25)9-11-21/h4-11,26H,12-15H2,1-3H3
InChIKeyYGBRFLVGHVQVKP-UHFFFAOYSA-N
MW488.45 g/mol
LogP5.83
Rot. Bonds9

About methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate

methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate (PubChem CID 15923089) has the molecular formula C24H26BrNO3S and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate
PubChem CID15923089
Molecular FormulaC24H26BrNO3S
Molecular Weight488.45 g/mol
Exact Mass487.08
IUPAC Namemethyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2c(C)sc(C)c2COc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H26BrNO3S/c1-16-22(12-13-26-14-18-4-6-19(7-5-18)24(27)28-3)23(17(2)30-16)15-29-21-10-8-20(25)9-11-21/h4-11,26H,12-15H2,1-3H3
InChIKeyYGBRFLVGHVQVKP-UHFFFAOYSA-N
XLogP5.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
4-O-[2-(4-bromophenoxy)ethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308187
methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2935639
methyl 4-[(5-bromo-2-pyridinyl)methoxy]benzoate
CID 104795982
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
dimethyl 4-[4-[(4-bromophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3557733
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
methyl 4-[(2-sulfamoylethylamino)methyl]benzoate
CID 43551871
2-(4-bromophenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 60685867

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate (CID 15923089) is methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate is COC(=O)c1ccc(CNCCc2c(C)sc(C)c2COc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate?
The InChIKey is YGBRFLVGHVQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO3S/c1-16-22(12-13-26-14-18-4-6-19(7-5-18)24(27)28-3)23(17(2)30-16)15-29-21-10-8-20(25)9-11-21/h4-11,26H,12-15H2,1-3H3.
What are the key properties of methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate?
methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate has a molecular weight of 488.45 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[(4-bromophenoxy)methyl]-2,5-dimethylthiophen-3-yl]ethylamino]methyl]benzoate is sourced from PubChem (CID 15923089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).