methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate

C27H27NO3S — CID 69328902

IUPACmethyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1cccc1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C27H27NO3S/c1-30-27(29)5-3-16-28-15-2-4-25(28)19-31-26-12-8-22(9-13-26)18-21-6-10-23(11-7-21)24-14-17-32-20-24/h2,4,6-15,17,20H,3,5,16,18-19H2,1H3
InChIKeyLUPBEMYPISMZNU-UHFFFAOYSA-N
MW445.58 g/mol
LogP6.34
Rot. Bonds10

About methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate

methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate (PubChem CID 69328902) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate
PubChem CID69328902
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Namemethyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1cccc1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1
InChIInChI=1S/C27H27NO3S/c1-30-27(29)5-3-16-28-15-2-4-25(28)19-31-26-12-8-22(9-13-26)18-21-6-10-23(11-7-21)24-14-17-32-20-24/h2,4,6-15,17,20H,3,5,16,18-19H2,1H3
InChIKeyLUPBEMYPISMZNU-UHFFFAOYSA-N
XLogP6.34
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate 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 methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate (CID 69328902) is methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate is COC(=O)CCCn1cccc1COc1ccc(Cc2ccc(-c3ccsc3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate?
The InChIKey is LUPBEMYPISMZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-30-27(29)5-3-16-28-15-2-4-25(28)19-31-26-12-8-22(9-13-26)18-21-6-10-23(11-7-21)24-14-17-32-20-24/h2,4,6-15,17,20H,3,5,16,18-19H2,1H3.
What are the key properties of methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate?
methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate has a molecular weight of 445.58 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrol-1-yl]butanoate is sourced from PubChem (CID 69328902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).