methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate

C18H18F3NO4S — CID 46514728

IUPACmethyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(COCC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C18H18F3NO4S/c1-25-16(23)9-14(15-3-2-8-27-15)22-17(24)13-6-4-12(5-7-13)10-26-11-18(19,20)21/h2-8,14H,9-11H2,1H3,(H,22,24)
InChIKeyOEWLUTSQQYJWJB-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.86
Rot. Bonds8

About methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate

methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate (PubChem CID 46514728) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate
PubChem CID46514728
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Namemethyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(COCC(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C18H18F3NO4S/c1-25-16(23)9-14(15-3-2-8-27-15)22-17(24)13-6-4-12(5-7-13)10-26-11-18(19,20)21/h2-8,14H,9-11H2,1H3,(H,22,24)
InChIKeyOEWLUTSQQYJWJB-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
methyl 3-[[4-(ethylsulfamoyl)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46534149
methyl 3-[[4-(ethoxycarbonylamino)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 46514765
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46514863
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl (3S)-3-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 51930757
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[[3-methoxy-4-(3-methylbutoxy)benzoyl]amino]-3-thiophen-2-ylpropanoate
CID 55514711

Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate (CID 46514728) is methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate is COC(=O)CC(NC(=O)c1ccc(COCC(F)(F)F)cc1)c1cccs1.
What is the InChIKey of methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate?
The InChIKey is OEWLUTSQQYJWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-25-16(23)9-14(15-3-2-8-27-15)22-17(24)13-6-4-12(5-7-13)10-26-11-18(19,20)21/h2-8,14H,9-11H2,1H3,(H,22,24).
What are the key properties of methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate?
methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate has a molecular weight of 401.41 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-2-yl-3-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 46514728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).