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

C20H16BrNO4S — CID 23736184

IUPAC2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3cccc(Br)c3)c2C(=O)O)cc1
InChIInChI=1S/C20H16BrNO4S/c1-2-26-15-8-6-12(7-9-15)16-11-27-19(17(16)20(24)25)22-18(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyHZEIQHAWRJBJGH-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.53
Rot. Bonds6

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

2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid (PubChem CID 23736184) has the molecular formula C20H16BrNO4S and a molecular weight of 446.32 g/mol. Its IUPAC name is 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
PubChem CID23736184
Molecular FormulaC20H16BrNO4S
Molecular Weight446.32 g/mol
Exact Mass445.00
IUPAC Name2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3cccc(Br)c3)c2C(=O)O)cc1
InChIInChI=1S/C20H16BrNO4S/c1-2-26-15-8-6-12(7-9-15)16-11-27-19(17(16)20(24)25)22-18(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyHZEIQHAWRJBJGH-UHFFFAOYSA-N
XLogP5.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylic acid
CID 23848206
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
methyl 4-(4-chlorophenyl)-2-[(3-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 108801740
4-(4-ethylphenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 28859866
2-[(3-fluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 25225584
3-bromo-N-[4-(4-ethoxyphenoxy)phenyl]benzamide
CID 7925302
2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 53443474
2-[(3-methylbenzoyl)amino]-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25226135
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
CID 123467107
ethane;2-[(3-fluorobenzoyl)amino]-4-(6-methoxy-3-pyridinyl)thiophene-3-carboxylic acid
CID 143950072
ethyl 4-(4-ethoxyphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569964

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid (CID 23736184) is 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)c3cccc(Br)c3)c2C(=O)O)cc1.
What is the InChIKey of 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid?
The InChIKey is HZEIQHAWRJBJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4S/c1-2-26-15-8-6-12(7-9-15)16-11-27-19(17(16)20(24)25)22-18(23)13-4-3-5-14(21)10-13/h3-11H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid?
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid has a molecular weight of 446.32 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 23736184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).