2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate

C22H27NO5S — CID 28693754

IUPAC2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)CC)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H27NO5S/c1-5-16(6-2)19(24)23-20-17(21(25)27-7-3)14(4)18(29-20)22(26)28-13-15-11-9-8-10-12-15/h8-12,16H,5-7,13H2,1-4H3,(H,23,24)
InChIKeyJKVRLXCYYOFRKG-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.96
Rot. Bonds9

About 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate

2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate (PubChem CID 28693754) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
PubChem CID28693754
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)CC)sc(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C22H27NO5S/c1-5-16(6-2)19(24)23-20-17(21(25)27-7-3)14(4)18(29-20)22(26)28-13-15-11-9-8-10-12-15/h8-12,16H,5-7,13H2,1-4H3,(H,23,24)
InChIKeyJKVRLXCYYOFRKG-UHFFFAOYSA-N
XLogP4.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
2-O-benzyl 4-O-ethyl 5-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693867
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
2-O-benzyl 4-O-ethyl 3-methyl-5-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]thiophene-2,4-dicarboxylate
CID 28693893
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
4-O-ethyl 2-O-methyl 5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1034138

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate (CID 28693754) is 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(NC(=O)C(CC)CC)sc(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JKVRLXCYYOFRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-5-16(6-2)19(24)23-20-17(21(25)27-7-3)14(4)18(29-20)22(26)28-13-15-11-9-8-10-12-15/h8-12,16H,5-7,13H2,1-4H3,(H,23,24).
What are the key properties of 2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate?
2-O-benzyl 4-O-ethyl 5-(2-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 417.53 g/mol, XLogP of 4.96, 9 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-ethylbutanoylamino)-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 28693754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).