4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid

C20H15NO6S — CID 9323674

IUPAC4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid
SMILESO=C(Cc1cccs1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H15NO6S/c22-18(11-15-2-1-9-28-15)21-12-3-5-13(6-4-12)27-14-7-8-16(19(23)24)17(10-14)20(25)26/h1-10H,11H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyTZBAGQOJIYWPGK-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.12
Rot. Bonds7

About 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid

4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid (PubChem CID 9323674) has the molecular formula C20H15NO6S and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid
PubChem CID9323674
Molecular FormulaC20H15NO6S
Molecular Weight397.41 g/mol
Exact Mass397.06
IUPAC Name4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid
SMILESO=C(Cc1cccs1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C20H15NO6S/c22-18(11-15-2-1-9-28-15)21-12-3-5-13(6-4-12)27-14-7-8-16(19(23)24)17(10-14)20(25)26/h1-10H,11H2,(H,21,22)(H,23,24)(H,25,26)
InChIKeyTZBAGQOJIYWPGK-UHFFFAOYSA-N
XLogP4.12
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-methylphenoxy)phenyl]-2-thiophen-2-ylacetamide
CID 7925201
2-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2808201
N-[4-(2-methoxyethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 47183041
2-thiophen-2-yl-N-[4-[[4-[(2-thiophen-2-ylacetyl)amino]phenyl]disulfanyl]phenyl]acetamide
CID 3108904
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 43175462
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
N-[4-[(2-methyl-6-piperidin-4-yl-4-pyridinyl)oxy]phenyl]-2-thiophen-2-ylacetamide
CID 92601910
5-amino-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid
CID 63115689
N-(4-methoxyphenyl)-2-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 2975011
N,N-dimethyl-4-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 8698592
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-ylacetamide
CID 7744758
3-[[3-[(2-thiophen-2-ylacetyl)amino]benzoyl]amino]benzoic acid
CID 1026629

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid (CID 9323674) is 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid is O=C(Cc1cccs1)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid?
The InChIKey is TZBAGQOJIYWPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6S/c22-18(11-15-2-1-9-28-15)21-12-3-5-13(6-4-12)27-14-7-8-16(19(23)24)17(10-14)20(25)26/h1-10H,11H2,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid?
4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid has a molecular weight of 397.41 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-thiophen-2-ylacetyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 9323674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).