[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate

C13H13NO2S — CID 174615485

IUPAC[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate
SMILESNC(COC=O)c1csc(-c2ccccc2)c1
InChIInChI=1S/C13H13NO2S/c14-12(7-16-9-15)11-6-13(17-8-11)10-4-2-1-3-5-10/h1-6,8-9,12H,7,14H2
InChIKeyQULXJKFWNVZUHI-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.59
Rot. Bonds5

About [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate

[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate (PubChem CID 174615485) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate.

Molecular Properties

Compound Name[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate
PubChem CID174615485
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate
SMILESNC(COC=O)c1csc(-c2ccccc2)c1
InChIInChI=1S/C13H13NO2S/c14-12(7-16-9-15)11-6-13(17-8-11)10-4-2-1-3-5-10/h1-6,8-9,12H,7,14H2
InChIKeyQULXJKFWNVZUHI-UHFFFAOYSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate?
The IUPAC name of [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate (CID 174615485) is [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate.
What is the SMILES notation for [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate?
The canonical SMILES for [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate is NC(COC=O)c1csc(-c2ccccc2)c1.
What is the InChIKey of [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate?
The InChIKey is QULXJKFWNVZUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c14-12(7-16-9-15)11-6-13(17-8-11)10-4-2-1-3-5-10/h1-6,8-9,12H,7,14H2.
What are the key properties of [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate?
[2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate has a molecular weight of 247.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(5-phenylthiophen-3-yl)ethyl] formate is sourced from PubChem (CID 174615485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).