ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate

C14H20N2O2S — CID 80586072

IUPACethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCC2CCCS2)ccc1N
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)12-8-10(5-6-13(12)15)16-9-11-4-3-7-19-11/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyOVWNHOCJWGJCCU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate

ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate (PubChem CID 80586072) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
PubChem CID80586072
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Nameethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
SMILESCCOC(=O)c1cc(NCC2CCCS2)ccc1N
InChIInChI=1S/C14H20N2O2S/c1-2-18-14(17)12-8-10(5-6-13(12)15)16-9-11-4-3-7-19-11/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyOVWNHOCJWGJCCU-UHFFFAOYSA-N
XLogP2.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate (CID 80586072) is ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate is CCOC(=O)c1cc(NCC2CCCS2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate?
The InChIKey is OVWNHOCJWGJCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-18-14(17)12-8-10(5-6-13(12)15)16-9-11-4-3-7-19-11/h5-6,8,11,16H,2-4,7,9,15H2,1H3.
What are the key properties of ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate?
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate has a molecular weight of 280.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate is sourced from PubChem (CID 80586072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).