ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate

C19H17ClF2N2O4S — CID 166646036

IUPACethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate
SMILESC=N/C=C(/Cl)c1c(C)sc(C(=O)OCC)c1COc1c(F)cc(C(N)=O)cc1F
InChIInChI=1S/C19H17ClF2N2O4S/c1-4-27-19(26)17-11(15(9(2)29-17)12(20)7-24-3)8-28-16-13(21)5-10(18(23)25)6-14(16)22/h5-7H,3-4,8H2,1-2H3,(H2,23,25)/b12-7+
InChIKeyOTEFALRJIWUGKW-KPKJPENVSA-N
MW442.87 g/mol
LogP4.43
Rot. Bonds8

About ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate

ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate (PubChem CID 166646036) has the molecular formula C19H17ClF2N2O4S and a molecular weight of 442.87 g/mol. Its IUPAC name is ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate
PubChem CID166646036
Molecular FormulaC19H17ClF2N2O4S
Molecular Weight442.87 g/mol
Exact Mass442.06
IUPAC Nameethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate
SMILESC=N/C=C(/Cl)c1c(C)sc(C(=O)OCC)c1COc1c(F)cc(C(N)=O)cc1F
InChIInChI=1S/C19H17ClF2N2O4S/c1-4-27-19(26)17-11(15(9(2)29-17)12(20)7-24-3)8-28-16-13(21)5-10(18(23)25)6-14(16)22/h5-7H,3-4,8H2,1-2H3,(H2,23,25)/b12-7+
InChIKeyOTEFALRJIWUGKW-KPKJPENVSA-N
XLogP4.43
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-7-fluoro-5-methyl-1-benzothiophene-2-carboperoxoate
CID 175098660
(methoxycarbonylamino) 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-5-ethyl-1-benzothiophene-2-carboxylate
CID 175101112
[5-carbamoyl-2-[(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)methoxy]-3-methylphenyl]-methylideneoxidanium
CID 162151844
methyl 3-[[4-carbamoyl-2-fluoro-6-(hydroxymethyl)phenoxy]methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 176689298
ethyl 3,5-difluoro-4-phenylmethoxybenzoate
CID 165353841
3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;3-methoxypropan-1-ol;3-methoxypropyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 160518001
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
5-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175993328
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
diethyl 5-amino-3-[(4-hydroxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 7777008
diethyl 5-amino-3-[(2,3-dimethoxybenzoyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 16523383

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate (CID 166646036) is ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate is C=N/C=C(/Cl)c1c(C)sc(C(=O)OCC)c1COc1c(F)cc(C(N)=O)cc1F.
What is the InChIKey of ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate?
The InChIKey is OTEFALRJIWUGKW-KPKJPENVSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4S/c1-4-27-19(26)17-11(15(9(2)29-17)12(20)7-24-3)8-28-16-13(21)5-10(18(23)25)6-14(16)22/h5-7H,3-4,8H2,1-2H3,(H2,23,25)/b12-7+.
What are the key properties of ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate?
ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate has a molecular weight of 442.87 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-carbamoyl-2,6-difluorophenoxy)methyl]-4-[(E)-1-chloro-2-(methylideneamino)ethenyl]-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 166646036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).