3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one

C9H13NO2S — CID 116594135

IUPAC3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
SMILESCOCC(N)C(=O)Cc1ccsc1
InChIInChI=1S/C9H13NO2S/c1-12-5-8(10)9(11)4-7-2-3-13-6-7/h2-3,6,8H,4-5,10H2,1H3
InChIKeyVKTDKNCUGLRDDQ-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.83
Rot. Bonds5

About 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one

3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one (PubChem CID 116594135) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one.

Molecular Properties

Compound Name3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
PubChem CID116594135
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one
SMILESCOCC(N)C(=O)Cc1ccsc1
InChIInChI=1S/C9H13NO2S/c1-12-5-8(10)9(11)4-7-2-3-13-6-7/h2-3,6,8H,4-5,10H2,1H3
InChIKeyVKTDKNCUGLRDDQ-UHFFFAOYSA-N
XLogP0.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-methoxy-N-(2-thiophen-3-ylethyl)propanamide;hydrochloride
CID 120985605
3-amino-1-(4-iodophenyl)-4-methoxybutan-2-one
CID 116594145
3-ethoxy-4-methyl-1-thiophen-3-ylpentan-2-one
CID 116708767
4-amino-7-methoxy-1-thiophen-3-ylheptan-3-one
CID 116593795
1,1-difluoro-3-thiophen-3-ylpropan-2-one
CID 61055642
[(2S)-2-methylbutyl] 2-thiophen-3-ylacetate
CID 101245181
3-methoxy-2-(thiophen-3-ylmethylamino)propanamide
CID 115774705
6-amino-3-methyl-1-thiophen-3-ylhexan-2-one
CID 116613568
ethyl (2R)-2-amino-3-(thiophen-3-ylmethylsulfanyl)propanoate;hydrochloride
CID 70050788
2-(2-thiophen-3-ylacetyl)pentanehydrazide
CID 141017390
4-amino-1-thiophen-3-ylheptan-2-one
CID 116607941
4-amino-5-methyl-1-thiophen-3-ylhexan-2-one
CID 116606372

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one?
The IUPAC name of 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one (CID 116594135) is 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one.
What is the SMILES notation for 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one?
The canonical SMILES for 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one is COCC(N)C(=O)Cc1ccsc1.
What is the InChIKey of 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one?
The InChIKey is VKTDKNCUGLRDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-12-5-8(10)9(11)4-7-2-3-13-6-7/h2-3,6,8H,4-5,10H2,1H3.
What are the key properties of 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one?
3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one has a molecular weight of 199.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-1-thiophen-3-ylbutan-2-one is sourced from PubChem (CID 116594135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).