1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate

C17H17NO5S — CID 7296474

IUPAC1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)N[C@H](C)c2cccs2)cc1
InChIInChI=1S/C17H17NO5S/c1-11(14-4-3-9-24-14)18-15(19)10-23-17(21)13-7-5-12(6-8-13)16(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeySMVIRGURGLPYJW-LLVKDONJSA-N
MW347.39 g/mol
LogP2.57
Rot. Bonds6

About 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate (PubChem CID 7296474) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
PubChem CID7296474
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)N[C@H](C)c2cccs2)cc1
InChIInChI=1S/C17H17NO5S/c1-11(14-4-3-9-24-14)18-15(19)10-23-17(21)13-7-5-12(6-8-13)16(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-/m1/s1
InChIKeySMVIRGURGLPYJW-LLVKDONJSA-N
XLogP2.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-hydroxybenzoate
CID 7776980
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7949746
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 7260131
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658032
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554472
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952828
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823627
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663634
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835146
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-methylsulfonylbenzoate
CID 7724634
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774376

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate (CID 7296474) is 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)N[C@H](C)c2cccs2)cc1.
What is the InChIKey of 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate?
The InChIKey is SMVIRGURGLPYJW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-11(14-4-3-9-24-14)18-15(19)10-23-17(21)13-7-5-12(6-8-13)16(20)22-2/h3-9,11H,10H2,1-2H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 7296474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).