(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

C23H22FNO3S2 — CID 69006463

IUPAC(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1cc(-c2ccsc2)ccc1Sc1cccc(F)c1
InChIInChI=1S/C23H22FNO3S2/c24-18-3-1-4-19(14-18)30-22-7-6-16(17-8-12-29-15-17)13-21(22)28-11-10-25-9-2-5-20(25)23(26)27/h1,3-4,6-8,12-15,20H,2,5,9-11H2,(H,26,27)/t20-/m0/s1
InChIKeyWECFWXVXPQTBPG-FQEVSTJZSA-N
MW443.57 g/mol
LogP5.63
Rot. Bonds8

About (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 69006463) has the molecular formula C23H22FNO3S2 and a molecular weight of 443.57 g/mol. Its IUPAC name is (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
PubChem CID69006463
Molecular FormulaC23H22FNO3S2
Molecular Weight443.57 g/mol
Exact Mass443.10
IUPAC Name(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1cc(-c2ccsc2)ccc1Sc1cccc(F)c1
InChIInChI=1S/C23H22FNO3S2/c24-18-3-1-4-19(14-18)30-22-7-6-16(17-8-12-29-15-17)13-21(22)28-11-10-25-9-2-5-20(25)23(26)27/h1,3-4,6-8,12-15,20H,2,5,9-11H2,(H,26,27)/t20-/m0/s1
InChIKeyWECFWXVXPQTBPG-FQEVSTJZSA-N
XLogP5.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid (CID 69006463) is (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CCOc1cc(-c2ccsc2)ccc1Sc1cccc(F)c1.
What is the InChIKey of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WECFWXVXPQTBPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22FNO3S2/c24-18-3-1-4-19(14-18)30-22-7-6-16(17-8-12-29-15-17)13-21(22)28-11-10-25-9-2-5-20(25)23(26)27/h1,3-4,6-8,12-15,20H,2,5,9-11H2,(H,26,27)/t20-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(3-fluorophenyl)sulfanyl-5-thiophen-3-ylphenoxy]ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69006463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).