diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H22FNO6S — CID 1044867

IUPACdiethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22FNO6S/c1-5-26-19(24)15-11(3)16(20(25)27-6-2)29-18(15)22-17(23)12(4)28-14-9-7-13(21)8-10-14/h7-10,12H,5-6H2,1-4H3,(H,22,23)/t12-/m0/s1
InChIKeyGDOVHKOQEPGBJT-LBPRGKRZSA-N
MW423.46 g/mol
LogP3.96
Rot. Bonds8

About diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1044867) has the molecular formula C20H22FNO6S and a molecular weight of 423.46 g/mol. Its IUPAC name is diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1044867
Molecular FormulaC20H22FNO6S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Namediethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H22FNO6S/c1-5-26-19(24)15-11(3)16(20(25)27-6-2)29-18(15)22-17(23)12(4)28-14-9-7-13(21)8-10-14/h7-10,12H,5-6H2,1-4H3,(H,22,23)/t12-/m0/s1
InChIKeyGDOVHKOQEPGBJT-LBPRGKRZSA-N
XLogP3.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
ethyl 2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41141927
diethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2787716
ethyl 5-ethyl-2-[2-(4-fluorophenoxy)propanoylamino]thiophene-3-carboxylate
CID 43008127
ethyl 5-acetyl-2-[[(2R)-2-(2-methoxyphenoxy)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 1330443
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 2-[[4-(1-hydrazinyl-1-oxopropan-2-yl)oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5107555
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
4-O-ethyl 2-O-propan-2-yl 5-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 110502584
ethyl 4,5-dimethyl-2-[[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]oxybenzoyl]amino]thiophene-3-carboxylate
CID 4518471

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 1044867) is diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GDOVHKOQEPGBJT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FNO6S/c1-5-26-19(24)15-11(3)16(20(25)27-6-2)29-18(15)22-17(23)12(4)28-14-9-7-13(21)8-10-14/h7-10,12H,5-6H2,1-4H3,(H,22,23)/t12-/m0/s1.
What are the key properties of diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 423.46 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1044867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).