methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate

C13H21NO2S2 — CID 116503781

IUPACmethyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate
SMILESCCSCCCNC(CC(=O)OC)c1cccs1
InChIInChI=1S/C13H21NO2S2/c1-3-17-8-5-7-14-11(10-13(15)16-2)12-6-4-9-18-12/h4,6,9,11,14H,3,5,7-8,10H2,1-2H3
InChIKeyDDMJHACXRSLLKA-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.09
Rot. Bonds9

About methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate

methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate (PubChem CID 116503781) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate
PubChem CID116503781
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Namemethyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate
SMILESCCSCCCNC(CC(=O)OC)c1cccs1
InChIInChI=1S/C13H21NO2S2/c1-3-17-8-5-7-14-11(10-13(15)16-2)12-6-4-9-18-12/h4,6,9,11,14H,3,5,7-8,10H2,1-2H3
InChIKeyDDMJHACXRSLLKA-UHFFFAOYSA-N
XLogP3.09
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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1-thiophen-2-ylbutylamino)butanoate
CID 54962891
methyl 3-(1-thiophen-2-ylpropylamino)propanoate
CID 43139675
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl (3S)-3-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-3-thiophen-2-ylpropanoate
CID 30829913

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate (CID 116503781) is methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate is CCSCCCNC(CC(=O)OC)c1cccs1.
What is the InChIKey of methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is DDMJHACXRSLLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-17-8-5-7-14-11(10-13(15)16-2)12-6-4-9-18-12/h4,6,9,11,14H,3,5,7-8,10H2,1-2H3.
What are the key properties of methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 287.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 116503781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).