4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid

C23H21NO5S — CID 2921723

IUPAC4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(=O)O)cc2)sc(CC)c1-c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-3-17-18(14-8-6-5-7-9-14)19(23(28)29-4-2)21(30-17)24-20(25)15-10-12-16(13-11-15)22(26)27/h5-13H,3-4H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyLQWFZHTUWBARCR-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.10
Rot. Bonds7

About 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid

4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid (PubChem CID 2921723) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
PubChem CID2921723
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Name4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
SMILESCCOC(=O)c1c(NC(=O)c2ccc(C(=O)O)cc2)sc(CC)c1-c1ccccc1
InChIInChI=1S/C23H21NO5S/c1-3-17-18(14-8-6-5-7-9-14)19(23(28)29-4-2)21(30-17)24-20(25)15-10-12-16(13-11-15)22(26)27/h5-13H,3-4H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyLQWFZHTUWBARCR-UHFFFAOYSA-N
XLogP5.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.10
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 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 5-methyl-4-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2205035
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
ethyl 2-acetamido-5-acetyl-4-phenylthiophene-3-carboxylate
CID 833795
ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate
CID 3119760
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[4-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7905644

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid (CID 2921723) is 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid is CCOC(=O)c1c(NC(=O)c2ccc(C(=O)O)cc2)sc(CC)c1-c1ccccc1.
What is the InChIKey of 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid?
The InChIKey is LQWFZHTUWBARCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-3-17-18(14-8-6-5-7-9-14)19(23(28)29-4-2)21(30-17)24-20(25)15-10-12-16(13-11-15)22(26)27/h5-13H,3-4H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid?
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid has a molecular weight of 423.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 2921723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).