diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C17H17Cl2N3O6S — CID 4006699

IUPACdiethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C17H17Cl2N3O6S/c1-4-27-16(25)11-8(3)13(17(26)28-5-2)29-14(11)21-10(23)7-22-15(24)12(19)9(18)6-20-22/h6H,4-5,7H2,1-3H3,(H,21,23)
InChIKeyLTHZOLKGPXNECZ-UHFFFAOYSA-N
MW462.31 g/mol
LogP2.91
Rot. Bonds7

About diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 4006699) has the molecular formula C17H17Cl2N3O6S and a molecular weight of 462.31 g/mol. Its IUPAC name is diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID4006699
Molecular FormulaC17H17Cl2N3O6S
Molecular Weight462.31 g/mol
Exact Mass461.02
IUPAC Namediethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C(=O)OCC)c1C
InChIInChI=1S/C17H17Cl2N3O6S/c1-4-27-16(25)11-8(3)13(17(26)28-5-2)29-14(11)21-10(23)7-22-15(24)12(19)9(18)6-20-22/h6H,4-5,7H2,1-3H3,(H,21,23)
InChIKeyLTHZOLKGPXNECZ-UHFFFAOYSA-N
XLogP2.91
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733
2-O-ethyl 4-O-propyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552318
2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485423
diethyl 5-[[2-(6-ethoxycarbonyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2792344
3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2488855
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482359
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552311
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
2-O-ethyl 4-O-propan-2-yl 5-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19526059
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 4006699) is diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is LTHZOLKGPXNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O6S/c1-4-27-16(25)11-8(3)13(17(26)28-5-2)29-14(11)21-10(23)7-22-15(24)12(19)9(18)6-20-22/h6H,4-5,7H2,1-3H3,(H,21,23).
What are the key properties of diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 462.31 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 4006699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).