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

C9H13NO2S — CID 116594135

Data last refreshed: (MolForge compound catalog, from PubChem)

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

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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).

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Sources

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