2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

C14H19N3O2S — CID 122041998

IUPAC2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(C#N)cs2)C1
InChIInChI=1S/C14H19N3O2S/c1-2-17(8-14(18)19)12-4-11(5-12)16-7-13-3-10(6-15)9-20-13/h3,9,11-12,16H,2,4-5,7-8H2,1H3,(H,18,19)
InChIKeyQTORGVPQRIIYBX-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.65
Rot. Bonds7

About 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122041998) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122041998
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cc(C#N)cs2)C1
InChIInChI=1S/C14H19N3O2S/c1-2-17(8-14(18)19)12-4-11(5-12)16-7-13-3-10(6-15)9-20-13/h3,9,11-12,16H,2,4-5,7-8H2,1H3,(H,18,19)
InChIKeyQTORGVPQRIIYBX-UHFFFAOYSA-N
XLogP1.65
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3,5-dimethylcyclohexyl)amino]methyl]thiophene-3-carbonitrile
CID 79553787
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[[3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042243
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566
5-[[(3-methylcyclopentyl)amino]methyl]thiophene-3-carbonitrile
CID 114543819
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[ethyl-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042240
2-[[3-[[4-(cyclopropylmethoxy)phenyl]methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042425
5-[(oxan-4-ylamino)methyl]thiophene-3-carbonitrile
CID 79553461
2-[ethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042403
2-[[3-[(3,4-dimethoxyphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042559

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid (CID 122041998) is 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NCc2cc(C#N)cs2)C1.
What is the InChIKey of 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is QTORGVPQRIIYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-2-17(8-14(18)19)12-4-11(5-12)16-7-13-3-10(6-15)9-20-13/h3,9,11-12,16H,2,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-cyanothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122041998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).