methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

C18H17ClN2O4S — CID 51409061

IUPACmethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C18H17ClN2O4S/c1-10-13(9-20)15(26-14(10)16(22)24-4)21-17(23)18(2,3)25-12-7-5-11(19)6-8-12/h5-8H,1-4H3,(H,21,23)
InChIKeyNPYRTZRLNKXJES-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.16
Rot. Bonds5

About methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate

methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 51409061) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID51409061
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Namemethyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C18H17ClN2O4S/c1-10-13(9-20)15(26-14(10)16(22)24-4)21-17(23)18(2,3)25-12-7-5-11(19)6-8-12/h5-8H,1-4H3,(H,21,23)
InChIKeyNPYRTZRLNKXJES-UHFFFAOYSA-N
XLogP4.16
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

2-(4-chlorophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylpropanamide
CID 17102705
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 43981331
methyl 5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 3627319
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
CID 5220525
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487
2-(4-chlorophenoxy)-N-methoxy-2-methylpropanamide
CID 51279285
2-(4-chlorophenoxy)-N-(3,5-dimethoxyphenyl)-2-methylpropanamide
CID 848261
ethyl 5-[[(E)-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 17111564
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]benzoate
CID 888208

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate (CID 51409061) is methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c(C#N)c1C.
What is the InChIKey of methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is NPYRTZRLNKXJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-10-13(9-20)15(26-14(10)16(22)24-4)21-17(23)18(2,3)25-12-7-5-11(19)6-8-12/h5-8H,1-4H3,(H,21,23).
What are the key properties of methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 392.86 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 51409061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).