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

C14H21NO2S — CID 55139444

IUPACtert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
SMILESCC(C)(C)OC(=O)CNC1CCCc2sccc21
InChIInChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)9-15-11-5-4-6-12-10(11)7-8-18-12/h7-8,11,15H,4-6,9H2,1-3H3
InChIKeyDGFKLBLPKZOCAU-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.06
Rot. Bonds3

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

tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate (PubChem CID 55139444) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
PubChem CID55139444
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nametert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
SMILESCC(C)(C)OC(=O)CNC1CCCc2sccc21
InChIInChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)9-15-11-5-4-6-12-10(11)7-8-18-12/h7-8,11,15H,4-6,9H2,1-3H3
InChIKeyDGFKLBLPKZOCAU-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
The IUPAC name of tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate (CID 55139444) is tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate.
What is the SMILES notation for tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
The canonical SMILES for tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate is CC(C)(C)OC(=O)CNC1CCCc2sccc21.
What is the InChIKey of tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
The InChIKey is DGFKLBLPKZOCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)9-15-11-5-4-6-12-10(11)7-8-18-12/h7-8,11,15H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate?
tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate has a molecular weight of 267.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate is sourced from PubChem (CID 55139444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).