ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate

C22H21NO4S — CID 2218990

IUPACethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-3-26-17-12-10-15(11-13-17)18-14-28-21(19(18)22(25)27-4-2)23-20(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H,23,24)
InChIKeyGLMRLRVOTVYGPK-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.24
Rot. Bonds7

About ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate

ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate (PubChem CID 2218990) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
PubChem CID2218990
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccccc1
InChIInChI=1S/C22H21NO4S/c1-3-26-17-12-10-15(11-13-17)18-14-28-21(19(18)22(25)27-4-2)23-20(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H,23,24)
InChIKeyGLMRLRVOTVYGPK-UHFFFAOYSA-N
XLogP5.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
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 4-(4-ethoxyphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569964
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-(benzoylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1106438
2-[(3-bromobenzoyl)amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 23736184
ethyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693073
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693094
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-triethoxybenzoyl)amino]thiophene-3-carboxylate
CID 3450666
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 2-[[2-[4-[(2-methoxyphenyl)carbamoyl]phenoxy]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23735384
ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate (CID 2218990) is ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
The InChIKey is GLMRLRVOTVYGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-3-26-17-12-10-15(11-13-17)18-14-28-21(19(18)22(25)27-4-2)23-20(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate?
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2218990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).