2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate

C23H20FNO5S — CID 28693783

IUPAC2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C23H20FNO5S/c1-3-29-22(27)18-14(2)19(23(28)30-13-15-9-5-4-6-10-15)31-21(18)25-20(26)16-11-7-8-12-17(16)24/h4-12H,3,13H2,1-2H3,(H,25,26)
InChIKeyQAJODVNLBJXAQZ-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.98
Rot. Bonds7

About 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate

2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 28693783) has the molecular formula C23H20FNO5S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID28693783
Molecular FormulaC23H20FNO5S
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC Name2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C23H20FNO5S/c1-3-29-22(27)18-14(2)19(23(28)30-13-15-9-5-4-6-10-15)31-21(18)25-20(26)16-11-7-8-12-17(16)24/h4-12H,3,13H2,1-2H3,(H,25,26)
InChIKeyQAJODVNLBJXAQZ-UHFFFAOYSA-N
XLogP4.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
ethyl 2-[(2-fluorobenzoyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065098
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 1004833
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1123345
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2906316
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 28693783) is 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is QAJODVNLBJXAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5S/c1-3-29-22(27)18-14(2)19(23(28)30-13-15-9-5-4-6-10-15)31-21(18)25-20(26)16-11-7-8-12-17(16)24/h4-12H,3,13H2,1-2H3,(H,25,26).
What are the key properties of 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 441.48 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 28693783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).