2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid

C12H16N2O2S — CID 82895030

IUPAC2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid
SMILESCCC(CC#N)NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H16N2O2S/c1-2-9(5-6-13)14-8-11-4-3-10(17-11)7-12(15)16/h3-4,9,14H,2,5,7-8H2,1H3,(H,15,16)
InChIKeyCXOWTZXWBYCDTN-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.16
Rot. Bonds7

About 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82895030) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID82895030
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid
SMILESCCC(CC#N)NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C12H16N2O2S/c1-2-9(5-6-13)14-8-11-4-3-10(17-11)7-12(15)16/h3-4,9,14H,2,5,7-8H2,1H3,(H,15,16)
InChIKeyCXOWTZXWBYCDTN-UHFFFAOYSA-N
XLogP2.16
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894176
methyl 2-[5-[(1-hydroxypentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 115907658
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
3-[(4,5-dimethylthiophen-2-yl)methylamino]pentanenitrile
CID 65243467
2-[5-[(1-ethylsulfanylpropan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 113498991
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]pentanenitrile
CID 62645708
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965
2-[5-[(ethoxyamino)methyl]thiophen-2-yl]acetic acid
CID 82885844
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid (CID 82895030) is 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid is CCC(CC#N)NCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is CXOWTZXWBYCDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-2-9(5-6-13)14-8-11-4-3-10(17-11)7-12(15)16/h3-4,9,14H,2,5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 252.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-cyanobutan-2-ylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82895030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).