diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate

C17H18N2O5S — CID 1112428

IUPACdiethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H18N2O5S/c1-4-23-16(21)12-10(3)13(17(22)24-5-2)25-15(12)19-14(20)11-6-8-18-9-7-11/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyRYSJOTUFFRYEQQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.06
Rot. Bonds6

About diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate (PubChem CID 1112428) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
PubChem CID1112428
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namediethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H18N2O5S/c1-4-23-16(21)12-10(3)13(17(22)24-5-2)25-15(12)19-14(20)11-6-8-18-9-7-11/h6-9H,4-5H2,1-3H3,(H,19,20)
InChIKeyRYSJOTUFFRYEQQ-UHFFFAOYSA-N
XLogP3.06
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
[2-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625984

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate (CID 1112428) is diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate?
The InChIKey is RYSJOTUFFRYEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-4-23-16(21)12-10(3)13(17(22)24-5-2)25-15(12)19-14(20)11-6-8-18-9-7-11/h6-9H,4-5H2,1-3H3,(H,19,20).
What are the key properties of diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 1112428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).