1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone

C13H13NO2S — CID 82541874

IUPAC1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(C(N)O)c2)s1
InChIInChI=1S/C13H13NO2S/c1-8(15)11-5-6-12(17-11)9-3-2-4-10(7-9)13(14)16/h2-7,13,16H,14H2,1H3
InChIKeyHYSWBFYEJWJBFQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.57
Rot. Bonds3

About 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone

1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone (PubChem CID 82541874) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone
PubChem CID82541874
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2cccc(C(N)O)c2)s1
InChIInChI=1S/C13H13NO2S/c1-8(15)11-5-6-12(17-11)9-3-2-4-10(7-9)13(14)16/h2-7,13,16H,14H2,1H3
InChIKeyHYSWBFYEJWJBFQ-UHFFFAOYSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone (CID 82541874) is 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cccc(C(N)O)c2)s1.
What is the InChIKey of 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone?
The InChIKey is HYSWBFYEJWJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8(15)11-5-6-12(17-11)9-3-2-4-10(7-9)13(14)16/h2-7,13,16H,14H2,1H3.
What are the key properties of 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone?
1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone has a molecular weight of 247.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[amino(hydroxy)methyl]phenyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 82541874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).