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

C26H29NO2S — CID 118668198

IUPAC[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate
SMILESCCCN(CCc1cccs1)C1CCc2c(cccc2OC(=O)c2ccccc2)C1
InChIInChI=1S/C26H29NO2S/c1-2-16-27(17-15-23-11-7-18-30-23)22-13-14-24-21(19-22)10-6-12-25(24)29-26(28)20-8-4-3-5-9-20/h3-12,18,22H,2,13-17,19H2,1H3
InChIKeyUVTUTFCCCHYCQY-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.78
Rot. Bonds8

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

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate (PubChem CID 118668198) has the molecular formula C26H29NO2S and a molecular weight of 419.59 g/mol. Its IUPAC name is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate
PubChem CID118668198
Molecular FormulaC26H29NO2S
Molecular Weight419.59 g/mol
Exact Mass419.19
IUPAC Name[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate
SMILESCCCN(CCc1cccs1)C1CCc2c(cccc2OC(=O)c2ccccc2)C1
InChIInChI=1S/C26H29NO2S/c1-2-16-27(17-15-23-11-7-18-30-23)22-13-14-24-21(19-22)10-6-12-25(24)29-26(28)20-8-4-3-5-9-20/h3-12,18,22H,2,13-17,19H2,1H3
InChIKeyUVTUTFCCCHYCQY-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate
CID 146526991
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate
CID 118668418
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate
CID 118668160
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate
CID 175230911
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3,4-diethylheptanoate
CID 118668125
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate
CID 118668185
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4,6,7,8-tetramethyldecanoate
CID 118668416
hexadecanoyl chloride;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] octadecanoate
CID 158128317
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate
CID 170427764
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-[[2,4-dimethyl-5-oxo-5-(propylamino)pentanoyl]amino]acetate
CID 167050314
5-methoxy-N-(2-thiophen-2-ylethyl)-N-(3,3,3-trideuteriopropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 71752120
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate
CID 170428134

Frequently Asked Questions

What is the IUPAC name of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate?
The IUPAC name of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate (CID 118668198) is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate.
What is the SMILES notation for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate?
The canonical SMILES for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate is CCCN(CCc1cccs1)C1CCc2c(cccc2OC(=O)c2ccccc2)C1.
What is the InChIKey of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate?
The InChIKey is UVTUTFCCCHYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2S/c1-2-16-27(17-15-23-11-7-18-30-23)22-13-14-24-21(19-22)10-6-12-25(24)29-26(28)20-8-4-3-5-9-20/h3-12,18,22H,2,13-17,19H2,1H3.
What are the key properties of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate?
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate has a molecular weight of 419.59 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate is sourced from PubChem (CID 118668198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).