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

C23H23NO5S — CID 10693679

IUPAC4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(N)=O
InChIInChI=1S/C23H23NO5S/c1-15-4-2-3-5-18(15)20(8-9-22(25)26)29-21-12-17(6-7-19(21)23(24)27)28-13-16-10-11-30-14-16/h2-7,10-12,14,20H,8-9,13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyUZQZDWHEAMUWIV-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.72
Rot. Bonds10

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

4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 10693679) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID10693679
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(N)=O
InChIInChI=1S/C23H23NO5S/c1-15-4-2-3-5-18(15)20(8-9-22(25)26)29-21-12-17(6-7-19(21)23(24)27)28-13-16-10-11-30-14-16/h2-7,10-12,14,20H,8-9,13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyUZQZDWHEAMUWIV-UHFFFAOYSA-N
XLogP4.72
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-Acetyl-5-(thiophen-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 11796594
2-(3-Carboxy-1-o-tolyl-propoxy)-4-(thiophen-3-ylmethoxy)-benzoic acid
CID 44325305
US11613525, Example 34
CID 156635817
4-(2-Methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid
CID 22010273
Ethyl 4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoate
CID 23204291
(4S)-4-(2-methylphenyl)-4-[5-(thiophen-3-ylmethoxy)-2-(2,2,2-trifluoroacetyl)phenoxy]butanoic acid
CID 70226632
US11613525, Example 98
CID 157455986
2,4-Dimethoxy-5-thiophen-2-ylbenzamide
CID 154572767
Ethyl 3-[(2-carbamoyl-5-methoxyphenoxy)methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 40074760
ethyl (RS)-4-[2-acetyl-5-(3-thienylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
CID 10503817
ethyl (RS)-4-(2-methylphenyl)-4-[5-(3-thienylmethoxy)-2-thiocarbamoylphenoxy]butanoate
CID 10552280
2-Hydroxy-4-(thiophen-3-ylmethoxy)benzamide
CID 10562574

Frequently Asked Questions

What is the IUPAC name of 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 10693679) is 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2ccsc2)ccc1C(N)=O.
What is the InChIKey of 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is UZQZDWHEAMUWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-15-4-2-3-5-18(15)20(8-9-22(25)26)29-21-12-17(6-7-19(21)23(24)27)28-13-16-10-11-30-14-16/h2-7,10-12,14,20H,8-9,13H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 425.51 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carbamoyl-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 10693679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).