4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane

C22H32Br2N2O2S — CID 143911467

IUPAC4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane
SMILESCC.Cc1cc(Br)cs1.O=CNCCc1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O2.C5H5BrS.C2H6/c16-14-11-13(5-6-17-12-19)3-4-15(14)20-10-9-18-7-1-2-8-18;1-4-2-5(6)3-7-4;1-2/h3-4,11-12H,1-2,5-10H2,(H,17,19);2-3H,1H3;1-2H3
InChIKeyYGBXULPZSYSIOL-UHFFFAOYSA-N
MW548.39 g/mol
LogP6.06
Rot. Bonds8

About 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane

4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane (PubChem CID 143911467) has the molecular formula C22H32Br2N2O2S and a molecular weight of 548.39 g/mol. Its IUPAC name is 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane.

Molecular Properties

Compound Name4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane
PubChem CID143911467
Molecular FormulaC22H32Br2N2O2S
Molecular Weight548.39 g/mol
Exact Mass546.06
IUPAC Name4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane
SMILESCC.Cc1cc(Br)cs1.O=CNCCc1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O2.C5H5BrS.C2H6/c16-14-11-13(5-6-17-12-19)3-4-15(14)20-10-9-18-7-1-2-8-18;1-4-2-5(6)3-7-4;1-2/h3-4,11-12H,1-2,5-10H2,(H,17,19);2-3H,1H3;1-2H3
InChIKeyYGBXULPZSYSIOL-UHFFFAOYSA-N
XLogP6.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.39
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane?
The IUPAC name of 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane (CID 143911467) is 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane.
What is the SMILES notation for 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane?
The canonical SMILES for 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane is CC.Cc1cc(Br)cs1.O=CNCCc1ccc(OCCN2CCCC2)c(Br)c1.
What is the InChIKey of 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane?
The InChIKey is YGBXULPZSYSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2.C5H5BrS.C2H6/c16-14-11-13(5-6-17-12-19)3-4-15(14)20-10-9-18-7-1-2-8-18;1-4-2-5(6)3-7-4;1-2/h3-4,11-12H,1-2,5-10H2,(H,17,19);2-3H,1H3;1-2H3.
What are the key properties of 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane?
4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane has a molecular weight of 548.39 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylthiophene;N-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]formamide;ethane is sourced from PubChem (CID 143911467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).