1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone

C13H20N2OS — CID 114110179

IUPAC1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone
SMILESCCC1(CNc2cc(N)c(C(C)=O)s2)CCC1
InChIInChI=1S/C13H20N2OS/c1-3-13(5-4-6-13)8-15-11-7-10(14)12(17-11)9(2)16/h7,15H,3-6,8,14H2,1-2H3
InChIKeyKGRDHTDBFVHBBX-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.53
Rot. Bonds5

About 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone

1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone (PubChem CID 114110179) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone
PubChem CID114110179
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone
SMILESCCC1(CNc2cc(N)c(C(C)=O)s2)CCC1
InChIInChI=1S/C13H20N2OS/c1-3-13(5-4-6-13)8-15-11-7-10(14)12(17-11)9(2)16/h7,15H,3-6,8,14H2,1-2H3
InChIKeyKGRDHTDBFVHBBX-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-amino-5-(2-fluoroethylamino)thiophen-2-yl]ethanone
CID 130505186
4-amino-3-[(1-ethylcyclobutyl)methylamino]benzamide
CID 114107376
2-amino-N-[(1-ethylcyclobutyl)methyl]-5-hydroxybenzamide
CID 114107082
6-[(1-ethylcyclobutyl)methylamino]pyridazine-3-carboxamide
CID 103741792
1-[5-[(1-ethylcyclobutyl)methylamino]-3-methyl-1,2-thiazol-4-yl]ethanone
CID 114109609
1-[3-amino-5-[(4-methylcyclohexyl)amino]thiophen-2-yl]ethanone
CID 103426543
2-(4-aminophenyl)-N-[(1-ethylcyclobutyl)methyl]acetamide;hydrochloride
CID 119782137
2-amino-N-[(1-ethylcyclobutyl)methyl]benzamide
CID 103822063
N-[(1-ethylcyclobutyl)methyl]-3,5-dihydroxybenzamide
CID 103893307
methyl 3-amino-5-(hexylamino)thiophene-2-carboxylate
CID 103420123
N-[(1-ethylcyclobutyl)methyl]-2-hydroxy-2-methylpropanamide
CID 106509811
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone (CID 114110179) is 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone is CCC1(CNc2cc(N)c(C(C)=O)s2)CCC1.
What is the InChIKey of 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone?
The InChIKey is KGRDHTDBFVHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-13(5-4-6-13)8-15-11-7-10(14)12(17-11)9(2)16/h7,15H,3-6,8,14H2,1-2H3.
What are the key properties of 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone?
1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone has a molecular weight of 252.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(1-ethylcyclobutyl)methylamino]thiophen-2-yl]ethanone is sourced from PubChem (CID 114110179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).