ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate

C13H21NO2S2 — CID 63034297

IUPACethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
SMILESCCCNC(CCSc1cccs1)C(=O)OCC
InChIInChI=1S/C13H21NO2S2/c1-3-8-14-11(13(15)16-4-2)7-10-18-12-6-5-9-17-12/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3
InChIKeyNQXWLEDWROIPEL-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.16
Rot. Bonds9

About ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate

ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate (PubChem CID 63034297) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
PubChem CID63034297
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Nameethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
SMILESCCCNC(CCSc1cccs1)C(=O)OCC
InChIInChI=1S/C13H21NO2S2/c1-3-8-14-11(13(15)16-4-2)7-10-18-12-6-5-9-17-12/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3
InChIKeyNQXWLEDWROIPEL-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
CID 63034472
N-propyl-5-thiophen-2-ylsulfanylpentan-2-amine
CID 64612532
N-propyl-6-thiophen-2-ylsulfanylhexan-3-amine
CID 106808177
ethyl 4-(3,4-difluorophenyl)sulfanyl-2-(propylamino)butanoate
CID 63033565
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl 2-(thiophen-2-ylmethylamino)hexanoate
CID 61353160
ethyl 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(propylamino)butanoate
CID 63035411
ethyl 2-thiophen-2-ylsulfanylbutanoate
CID 64661658
N-[1-(4-thiophen-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 43286478
2-(cyclopropylamino)-4-thiophen-2-ylsulfanylbutanoic acid
CID 63034813

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate (CID 63034297) is ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate is CCCNC(CCSc1cccs1)C(=O)OCC.
What is the InChIKey of ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
The InChIKey is NQXWLEDWROIPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-8-14-11(13(15)16-4-2)7-10-18-12-6-5-9-17-12/h5-6,9,11,14H,3-4,7-8,10H2,1-2H3.
What are the key properties of ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate has a molecular weight of 287.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate is sourced from PubChem (CID 63034297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).