1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C24H25NO3S — CID 3442375

IUPAC1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(C(c2cccc(OCc3ccccc3)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C24H25NO3S/c1-17-13-22(29-16-17)23(25-12-6-11-21(25)24(26)27)19-9-5-10-20(14-19)28-15-18-7-3-2-4-8-18/h2-5,7-10,13-14,16,21,23H,6,11-12,15H2,1H3,(H,26,27)
InChIKeyUXELYRFXMSWPKA-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.27
Rot. Bonds7

About 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3442375) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3442375
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(C(c2cccc(OCc3ccccc3)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C24H25NO3S/c1-17-13-22(29-16-17)23(25-12-6-11-21(25)24(26)27)19-9-5-10-20(14-19)28-15-18-7-3-2-4-8-18/h2-5,7-10,13-14,16,21,23H,6,11-12,15H2,1H3,(H,26,27)
InChIKeyUXELYRFXMSWPKA-UHFFFAOYSA-N
XLogP5.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid 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 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3442375) is 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1csc(C(c2cccc(OCc3ccccc3)c2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UXELYRFXMSWPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-17-13-22(29-16-17)23(25-12-6-11-21(25)24(26)27)19-9-5-10-20(14-19)28-15-18-7-3-2-4-8-18/h2-5,7-10,13-14,16,21,23H,6,11-12,15H2,1H3,(H,26,27).
What are the key properties of 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 407.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylthiophen-2-yl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3442375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).