(4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

C23H21NO4S — CID 10669120

IUPAC(4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIInChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyARDXPWJWTGZJGO-NRFANRHFSA-N
MW407.49 g/mol
LogP5.49
Rot. Bonds9

About (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

(4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 10669120) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID10669120
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name(4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N
InChIInChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyARDXPWJWTGZJGO-NRFANRHFSA-N
XLogP5.49
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 10669120) is (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1[C@H](CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C#N.
What is the InChIKey of (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is ARDXPWJWTGZJGO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
(4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 407.49 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 10669120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).