4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate

C14H22N2O4S — CID 103420391

IUPAC4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
SMILESCCCCN(C)c1sc(C(=O)OC)c(N)c1C(=O)OCC
InChIInChI=1S/C14H22N2O4S/c1-5-7-8-16(3)12-9(13(17)20-6-2)10(15)11(21-12)14(18)19-4/h5-8,15H2,1-4H3
InChIKeyVKWPUKJISKUZRR-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.53
Rot. Bonds7

About 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 103420391) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
PubChem CID103420391
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate
SMILESCCCCN(C)c1sc(C(=O)OC)c(N)c1C(=O)OCC
InChIInChI=1S/C14H22N2O4S/c1-5-7-8-16(3)12-9(13(17)20-6-2)10(15)11(21-12)14(18)19-4/h5-8,15H2,1-4H3
InChIKeyVKWPUKJISKUZRR-UHFFFAOYSA-N
XLogP2.53
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
ethyl 4-amino-2-[methyl(propyl)amino]-5-propanoylthiophene-3-carboxylate
CID 103421370
ethyl 3-amino-5-[butyl(methyl)amino]-4-cyanothiophene-2-carboxylate
CID 103420407
ethyl 4-amino-5-(ethylcarbamoyl)-2-[methyl(propyl)amino]thiophene-3-carboxylate
CID 103421293
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318
2-O-ethyl 4-O-methyl 3-amino-5-(dimethylamino)thiophene-2,4-dicarboxylate
CID 103420166
methyl 3-amino-5-[ethyl(methyl)amino]-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 103420870
4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
ethyl 4-amino-2-(dimethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103420145
ethyl 4-amino-5-carbamoyl-2-[methyl(2-methylpropyl)amino]thiophene-3-carboxylate
CID 103421193
methyl 4-amino-2-[2-(dimethylamino)ethyl-methylamino]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103422230
methyl 3-amino-5-[butyl(ethyl)amino]-4-methoxythiophene-2-carboxylate
CID 103420554

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate (CID 103420391) is 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate is CCCCN(C)c1sc(C(=O)OC)c(N)c1C(=O)OCC.
What is the InChIKey of 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is VKWPUKJISKUZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-7-8-16(3)12-9(13(17)20-6-2)10(15)11(21-12)14(18)19-4/h5-8,15H2,1-4H3.
What are the key properties of 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 3-amino-5-[butyl(methyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 103420391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).