(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid

C23H22O4S — CID 10692031

IUPAC(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1
InChIInChI=1S/C23H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(24)25)23(26)18-6-4-7-19(13-18)27-14-17-11-12-28-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyDHSRZCIYOWGXNT-NRFANRHFSA-N
MW394.49 g/mol
LogP5.47
Rot. Bonds9

About (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid

(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid (PubChem CID 10692031) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
PubChem CID10692031
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Name(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1
InChIInChI=1S/C23H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(24)25)23(26)18-6-4-7-19(13-18)27-14-17-11-12-28-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyDHSRZCIYOWGXNT-NRFANRHFSA-N
XLogP5.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid with MolForge

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Related Compounds

5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010320
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70223766
5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010517
(4R)-4-[2-(3-carboxypropanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223777
2-(2-methylphenyl)-1-[3-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 22010406
5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid
CID 67621388
(4S)-4-(2-methylphenyl)-4-[2-(1,2,4-oxadiazol-3-yl)-5-(thiophen-3-ylmethoxy)phenoxy]butanoic acid
CID 70226668
(4S)-4-[2-(4-methoxy-4-oxobutanoyl)-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
CID 70223861
(4S)-5-oxo-5-(3-phenylmethoxyphenyl)-4-pyridin-2-ylpentanoic acid
CID 70226743
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
(4S)-5-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-oxo-4-phenylpentanoic acid
CID 70225759

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
The IUPAC name of (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid (CID 10692031) is (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid.
What is the SMILES notation for (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
The canonical SMILES for (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid is Cc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccsc2)c1.
What is the InChIKey of (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
The InChIKey is DHSRZCIYOWGXNT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(24)25)23(26)18-6-4-7-19(13-18)27-14-17-11-12-28-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid?
(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid has a molecular weight of 394.49 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 10692031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).