methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate

C16H15NO5S — CID 957235

IUPACmethyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CNC(=O)c2cccs2)c1
InChIInChI=1S/C16H15NO5S/c1-21-16(20)12-5-2-4-11(8-12)10-22-14(18)9-17-15(19)13-6-3-7-23-13/h2-8H,9-10H2,1H3,(H,17,19)
InChIKeyUTFVIRUFICVBSF-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.01
Rot. Bonds6

About methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate

methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate (PubChem CID 957235) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate
PubChem CID957235
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namemethyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC(=O)CNC(=O)c2cccs2)c1
InChIInChI=1S/C16H15NO5S/c1-21-16(20)12-5-2-4-11(8-12)10-22-14(18)9-17-15(19)13-6-3-7-23-13/h2-8H,9-10H2,1H3,(H,17,19)
InChIKeyUTFVIRUFICVBSF-UHFFFAOYSA-N
XLogP2.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-cyanophenyl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807944
(4-fluorophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 3158551
benzyl 2-[[4-(thiophene-2-carbonylamino)benzoyl]amino]acetate
CID 27711279
methyl 3-(3-phenylpropanoyloxymethyl)benzoate
CID 78759984
naphthalen-1-ylmethyl 2-(thiophene-2-carbonylamino)acetate
CID 926068
(3-methoxycarbonylphenyl)methyl 3-methylthiophene-2-carboxylate
CID 78762185
(3-fluorophenyl)methyl 4-(thiophene-2-carbonylamino)butanoate
CID 86977749
3-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 55235306
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662200
naphthalen-1-ylmethyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 3158543
[2-(3-fluorophenyl)-2-oxoethyl] 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 8677246
methyl 3-[[2-(4-fluorophenyl)acetyl]oxymethyl]benzoate
CID 78760155

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate (CID 957235) is methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate is COC(=O)c1cccc(COC(=O)CNC(=O)c2cccs2)c1.
What is the InChIKey of methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate?
The InChIKey is UTFVIRUFICVBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-16(20)12-5-2-4-11(8-12)10-22-14(18)9-17-15(19)13-6-3-7-23-13/h2-8H,9-10H2,1H3,(H,17,19).
What are the key properties of methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate?
methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate has a molecular weight of 333.37 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(thiophene-2-carbonylamino)acetyl]oxymethyl]benzoate is sourced from PubChem (CID 957235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).