1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid

C13H19NO2S2 — CID 79653828

IUPAC1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(Sc2cccs2)C1
InChIInChI=1S/C13H19NO2S2/c1-2-7-14-13(12(15)16)6-5-10(9-13)18-11-4-3-8-17-11/h3-4,8,10,14H,2,5-7,9H2,1H3,(H,15,16)
InChIKeyXPSRBUBAQCOPPJ-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.22
Rot. Bonds6

About 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid

1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid (PubChem CID 79653828) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid
PubChem CID79653828
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(Sc2cccs2)C1
InChIInChI=1S/C13H19NO2S2/c1-2-7-14-13(12(15)16)6-5-10(9-13)18-11-4-3-8-17-11/h3-4,8,10,14H,2,5-7,9H2,1H3,(H,15,16)
InChIKeyXPSRBUBAQCOPPJ-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654184
1-(propan-2-ylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxamide
CID 79653438
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
CID 79653522
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634311
3-phenoxy-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79649081
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79646468
3-(furan-2-ylmethylsulfanyl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79637807
[1-(propan-2-ylamino)-3-thiophen-2-ylsulfanylcyclohexyl]methanol
CID 79640772
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817
3-(3-methylcyclohexyl)sulfanyl-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79654570
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
3-(dipropylamino)-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79650503

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid (CID 79653828) is 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid is CCCNC1(C(=O)O)CCC(Sc2cccs2)C1.
What is the InChIKey of 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid?
The InChIKey is XPSRBUBAQCOPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-2-7-14-13(12(15)16)6-5-10(9-13)18-11-4-3-8-17-11/h3-4,8,10,14H,2,5-7,9H2,1H3,(H,15,16).
What are the key properties of 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid?
1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid has a molecular weight of 285.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79653828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).