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

C23H23NO3S — CID 3613110

IUPAC1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(C(c2cccc(Oc3ccccc3)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C23H23NO3S/c1-16-13-21(28-15-16)22(24-12-6-11-20(24)23(25)26)17-7-5-10-19(14-17)27-18-8-3-2-4-9-18/h2-5,7-10,13-15,20,22H,6,11-12H2,1H3,(H,25,26)
InChIKeyBOBKNHIGQRPDGU-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.49
Rot. Bonds6

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

1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3613110) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3613110
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1csc(C(c2cccc(Oc3ccccc3)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C23H23NO3S/c1-16-13-21(28-15-16)22(24-12-6-11-20(24)23(25)26)17-7-5-10-19(14-17)27-18-8-3-2-4-9-18/h2-5,7-10,13-15,20,22H,6,11-12H2,1H3,(H,25,26)
InChIKeyBOBKNHIGQRPDGU-UHFFFAOYSA-N
XLogP5.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3613110) is 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1csc(C(c2cccc(Oc3ccccc3)c2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BOBKNHIGQRPDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-16-13-21(28-15-16)22(24-12-6-11-20(24)23(25)26)17-7-5-10-19(14-17)27-18-8-3-2-4-9-18/h2-5,7-10,13-15,20,22H,6,11-12H2,1H3,(H,25,26).
What are the key properties of 1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-methylthiophen-2-yl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 393.51 g/mol, XLogP of 5.49, 6 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-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3613110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).