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

C24H23NO6S — CID 28693791

IUPAC2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C24H23NO6S/c1-4-30-23(27)19-15(2)20(24(28)31-14-16-10-6-5-7-11-16)32-22(19)25-21(26)17-12-8-9-13-18(17)29-3/h5-13H,4,14H2,1-3H3,(H,25,26)
InChIKeyCYRKUOBGGJCSIL-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.85
Rot. Bonds8

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

2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 28693791) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID28693791
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C24H23NO6S/c1-4-30-23(27)19-15(2)20(24(28)31-14-16-10-6-5-7-11-16)32-22(19)25-21(26)17-12-8-9-13-18(17)29-3/h5-13H,4,14H2,1-3H3,(H,25,26)
InChIKeyCYRKUOBGGJCSIL-UHFFFAOYSA-N
XLogP4.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
ethyl 4-carbamoyl-5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7521227
ethyl 2-[(2-methoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693934
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693754
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
methyl 5-[(2-ethoxyphenyl)carbamoyl]-2-[(2-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1131172
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
diethyl 5-[2-[[4-benzyl-5-[[(2-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4199802

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 28693791) is 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CYRKUOBGGJCSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-4-30-23(27)19-15(2)20(24(28)31-14-16-10-6-5-7-11-16)32-22(19)25-21(26)17-12-8-9-13-18(17)29-3/h5-13H,4,14H2,1-3H3,(H,25,26).
What are the key properties of 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 28693791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).