[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

C21H27NO2S — CID 58555119

IUPAC[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(C)=O)C1
InChIInChI=1S/C21H27NO2S/c1-3-12-22(13-11-19-7-5-14-25-19)18-9-10-20-17(15-18)6-4-8-21(20)24-16(2)23/h4-8,14,18H,3,9-13,15H2,1-2H3/t18-/m0/s1
InChIKeyDSYJRJFDFYEVFD-SFHVURJKSA-N
MW357.52 g/mol
LogP4.49
Rot. Bonds7

About [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (PubChem CID 58555119) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
PubChem CID58555119
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
SMILESCCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(C)=O)C1
InChIInChI=1S/C21H27NO2S/c1-3-12-22(13-11-19-7-5-14-25-19)18-9-10-20-17(15-18)6-4-8-21(20)24-16(2)23/h4-8,14,18H,3,9-13,15H2,1-2H3/t18-/m0/s1
InChIKeyDSYJRJFDFYEVFD-SFHVURJKSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate (CID 58555119) is [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is CCCN(CCc1cccs1)[C@H]1CCc2c(cccc2OC(C)=O)C1.
What is the InChIKey of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is DSYJRJFDFYEVFD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-3-12-22(13-11-19-7-5-14-25-19)18-9-10-20-17(15-18)6-4-8-21(20)24-16(2)23/h4-8,14,18H,3,9-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate?
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 357.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 58555119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).