3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate

C15H21N3O4S — CID 39182708

IUPAC3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate
SMILESC[NH+](C)CC(=O)Nc1sc2c(c1C(=O)NCCC(=O)[O-])CCC2
InChIInChI=1S/C15H21N3O4S/c1-18(2)8-11(19)17-15-13(9-4-3-5-10(9)23-15)14(22)16-7-6-12(20)21/h3-8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyVKCDPRSWAAAXPD-UHFFFAOYSA-N
MW339.42 g/mol
LogP-1.81
Rot. Bonds7

About 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate

3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate (PubChem CID 39182708) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Name3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate
PubChem CID39182708
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate
SMILESC[NH+](C)CC(=O)Nc1sc2c(c1C(=O)NCCC(=O)[O-])CCC2
InChIInChI=1S/C15H21N3O4S/c1-18(2)8-11(19)17-15-13(9-4-3-5-10(9)23-15)14(22)16-7-6-12(20)21/h3-8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyVKCDPRSWAAAXPD-UHFFFAOYSA-N
XLogP-1.81
TPSA102.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-dimethylazanium
CID 7047611
[2-(dimethylamino)-2-oxoethyl]-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8695097
N-(2-aminoethyl)-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39162779
3-[[2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propanoic acid
CID 82033564
furan-2-ylmethyl-[2-[[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 8620907
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
2-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55370916
dimethyl-[3-[[2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]propyl]azanium
CID 2220322
2-(3-methylbutanoylamino)-N-(2-methylpropyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophene-3-carboxamide
CID 3851375
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
[2-[(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712312

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate?
The IUPAC name of 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate (CID 39182708) is 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate.
What is the SMILES notation for 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate?
The canonical SMILES for 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate is C[NH+](C)CC(=O)Nc1sc2c(c1C(=O)NCCC(=O)[O-])CCC2.
What is the InChIKey of 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate?
The InChIKey is VKCDPRSWAAAXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-18(2)8-11(19)17-15-13(9-4-3-5-10(9)23-15)14(22)16-7-6-12(20)21/h3-8H2,1-2H3,(H,16,22)(H,17,19)(H,20,21).
What are the key properties of 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate?
3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate has a molecular weight of 339.42 g/mol, XLogP of -1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(dimethylazaniumyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 39182708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).