[3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone

C12H11NO2S — CID 3042974

IUPAC[3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone
SMILESCNc1ccc(C(=O)c2cccs2)cc1O
InChIInChI=1S/C12H11NO2S/c1-13-9-5-4-8(7-10(9)14)12(15)11-3-2-6-16-11/h2-7,13-14H,1H3
InChIKeyKIIJGIYMXVTMAM-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.73
Rot. Bonds3

About [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone

[3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone (PubChem CID 3042974) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone
PubChem CID3042974
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name[3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone
SMILESCNc1ccc(C(=O)c2cccs2)cc1O
InChIInChI=1S/C12H11NO2S/c1-13-9-5-4-8(7-10(9)14)12(15)11-3-2-6-16-11/h2-7,13-14H,1H3
InChIKeyKIIJGIYMXVTMAM-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone?
The IUPAC name of [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone (CID 3042974) is [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone is CNc1ccc(C(=O)c2cccs2)cc1O.
What is the InChIKey of [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone?
The InChIKey is KIIJGIYMXVTMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-13-9-5-4-8(7-10(9)14)12(15)11-3-2-6-16-11/h2-7,13-14H,1H3.
What are the key properties of [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone?
[3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone has a molecular weight of 233.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(methylamino)phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 3042974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).