methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate

C11H15NO2S — CID 62840360

IUPACmethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
SMILESCOC(=O)CNC1CCCc2sccc21
InChIInChI=1S/C11H15NO2S/c1-14-11(13)7-12-9-3-2-4-10-8(9)5-6-15-10/h5-6,9,12H,2-4,7H2,1H3
InChIKeyPVQGRZXSXNYICS-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.89
Rot. Bonds3

About methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate

methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate (PubChem CID 62840360) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
PubChem CID62840360
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
SMILESCOC(=O)CNC1CCCc2sccc21
InChIInChI=1S/C11H15NO2S/c1-14-11(13)7-12-9-3-2-4-10-8(9)5-6-15-10/h5-6,9,12H,2-4,7H2,1H3
InChIKeyPVQGRZXSXNYICS-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
The IUPAC name of methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate (CID 62840360) is methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate.
What is the SMILES notation for methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
The canonical SMILES for methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate is COC(=O)CNC1CCCc2sccc21.
What is the InChIKey of methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
The InChIKey is PVQGRZXSXNYICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-14-11(13)7-12-9-3-2-4-10-8(9)5-6-15-10/h5-6,9,12H,2-4,7H2,1H3.
What are the key properties of methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate has a molecular weight of 225.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate is sourced from PubChem (CID 62840360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).