4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid

C21H19NO5S — CID 23848206

IUPAC4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-3-27-14-10-8-13(9-11-14)16-12-28-20(18(16)21(24)25)22-19(23)15-6-4-5-7-17(15)26-2/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJKZPBZVVSOGTMG-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.77
Rot. Bonds7

About 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid

4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 23848206) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID23848206
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)O)cc1
InChIInChI=1S/C21H19NO5S/c1-3-27-14-10-8-13(9-11-14)16-12-28-20(18(16)21(24)25)22-19(23)15-6-4-5-7-17(15)26-2/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyJKZPBZVVSOGTMG-UHFFFAOYSA-N
XLogP4.77
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241801
4-(4-ethylphenyl)-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859863
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 3512596
N-[4-(4-ethoxyphenoxy)phenyl]-2-methoxybenzamide
CID 7925290
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 2241799
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23735384
ethyl 4-(4-ethoxyphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569964
4-(4-methylphenyl)-2-[(2,4,5-trichloro-3-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 87315341

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid (CID 23848206) is 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)c3ccccc3OC)c2C(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is JKZPBZVVSOGTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-3-27-14-10-8-13(9-11-14)16-12-28-20(18(16)21(24)25)22-19(23)15-6-4-5-7-17(15)26-2/h4-12H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid?
4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 23848206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).