4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid

C21H18N2O5S — CID 2373356

IUPAC4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid
SMILESCN(C(=O)c1cccs1)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-23(20(25)18-3-2-12-29-18)16-8-10-17(11-9-16)28-13-19(24)22-15-6-4-14(5-7-15)21(26)27/h2-12H,13H2,1H3,(H,22,24)(H,26,27)
InChIKeySUTKAFWCSCJRLY-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.74
Rot. Bonds7

About 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid

4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid (PubChem CID 2373356) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid
PubChem CID2373356
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid
SMILESCN(C(=O)c1cccs1)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O5S/c1-23(20(25)18-3-2-12-29-18)16-8-10-17(11-9-16)28-13-19(24)22-15-6-4-14(5-7-15)21(26)27/h2-12H,13H2,1H3,(H,22,24)(H,26,27)
InChIKeySUTKAFWCSCJRLY-UHFFFAOYSA-N
XLogP3.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-[(Furan-2-carbonyl)-amino]-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 653742
1-[2-[4-[Methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]piperidine-4-carboxamide
CID 2123750
N-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]thiophene-2-carboxamide
CID 2951458
2-[N-(4-Methoxyphenyl)-2-(thiophen-2-ylformamido)acetamido]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 3215892
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
[2-(4-Methoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404773
[2-(3-Methoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 16502284
[2-(2-Ethoxyanilino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24330866
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24981953
N-[4-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526161
N-[4-(1-benzylpyrrolidin-3-yl)oxy-3-methylphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44526566
3-[4-(Benzoylamino)phenoxy]-2-thiophenecarboxylic acid
CID 16413335

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid (CID 2373356) is 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid is CN(C(=O)c1cccs1)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid?
The InChIKey is SUTKAFWCSCJRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-23(20(25)18-3-2-12-29-18)16-8-10-17(11-9-16)28-13-19(24)22-15-6-4-14(5-7-15)21(26)27/h2-12H,13H2,1H3,(H,22,24)(H,26,27).
What are the key properties of 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid?
4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid has a molecular weight of 410.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[methyl(thiophene-2-carbonyl)amino]phenoxy]acetyl]amino]benzoic acid is sourced from PubChem (CID 2373356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).