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

C12H19NO2S2 — CID 63034472

IUPACmethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
SMILESCCCNC(CCSc1cccs1)C(=O)OC
InChIInChI=1S/C12H19NO2S2/c1-3-7-13-10(12(14)15-2)6-9-17-11-5-4-8-16-11/h4-5,8,10,13H,3,6-7,9H2,1-2H3
InChIKeyLKYNUGFPOUGXOW-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.77
Rot. Bonds8

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

methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate (PubChem CID 63034472) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
PubChem CID63034472
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Namemethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
SMILESCCCNC(CCSc1cccs1)C(=O)OC
InChIInChI=1S/C12H19NO2S2/c1-3-7-13-10(12(14)15-2)6-9-17-11-5-4-8-16-11/h4-5,8,10,13H,3,6-7,9H2,1-2H3
InChIKeyLKYNUGFPOUGXOW-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
CID 63034297
N-propyl-5-thiophen-2-ylsulfanylpentan-2-amine
CID 64612532
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
N-propyl-6-thiophen-2-ylsulfanylhexan-3-amine
CID 106808177
methyl 2-(propylamino)pentanoate
CID 60795873
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate
CID 63035292
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
methyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(propylamino)butanoate
CID 102925808
methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
N-[1-(4-thiophen-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 43286478
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
The IUPAC name of methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate (CID 63034472) is methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
The canonical SMILES for methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate is CCCNC(CCSc1cccs1)C(=O)OC.
What is the InChIKey of methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
The InChIKey is LKYNUGFPOUGXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-3-7-13-10(12(14)15-2)6-9-17-11-5-4-8-16-11/h4-5,8,10,13H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate?
methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate has a molecular weight of 273.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate is sourced from PubChem (CID 63034472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).