3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid

C11H12N2O2S — CID 82310364

IUPAC3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
SMILESN#Cc1c(NCCC(=O)O)sc2c1CCC2
InChIInChI=1S/C11H12N2O2S/c12-6-8-7-2-1-3-9(7)16-11(8)13-5-4-10(14)15/h13H,1-5H2,(H,14,15)
InChIKeyHAZBUVOCMIXOJM-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.00
Rot. Bonds4

About 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid

3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid (PubChem CID 82310364) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
PubChem CID82310364
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid
SMILESN#Cc1c(NCCC(=O)O)sc2c1CCC2
InChIInChI=1S/C11H12N2O2S/c12-6-8-7-2-1-3-9(7)16-11(8)13-5-4-10(14)15/h13H,1-5H2,(H,14,15)
InChIKeyHAZBUVOCMIXOJM-UHFFFAOYSA-N
XLogP2.00
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
CID 115426629
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
methyl 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methylpropanoate
CID 82316752
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-propan-2-ylamino]propanoic acid
CID 82310029
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-hydroxyethylamino)acetamide
CID 82358522
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110906770
2-[1-[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 31617196

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid (CID 82310364) is 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid is N#Cc1c(NCCC(=O)O)sc2c1CCC2.
What is the InChIKey of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid?
The InChIKey is HAZBUVOCMIXOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c12-6-8-7-2-1-3-9(7)16-11(8)13-5-4-10(14)15/h13H,1-5H2,(H,14,15).
What are the key properties of 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid?
3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid has a molecular weight of 236.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]propanoic acid is sourced from PubChem (CID 82310364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).