ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate

C17H15NO2S — CID 134950022

IUPACethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)cc2ccccc2c1N
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)15-13(14-8-5-9-21-14)10-11-6-3-4-7-12(11)16(15)18/h3-10H,2,18H2,1H3
InChIKeyOUBQMGCPDINFBZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.33
Rot. Bonds3

About ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate

ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate (PubChem CID 134950022) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate
PubChem CID134950022
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Nameethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)cc2ccccc2c1N
InChIInChI=1S/C17H15NO2S/c1-2-20-17(19)15-13(14-8-5-9-21-14)10-11-6-3-4-7-12(11)16(15)18/h3-10H,2,18H2,1H3
InChIKeyOUBQMGCPDINFBZ-UHFFFAOYSA-N
XLogP4.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate?
The IUPAC name of ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate (CID 134950022) is ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate is CCOC(=O)c1c(-c2cccs2)cc2ccccc2c1N.
What is the InChIKey of ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate?
The InChIKey is OUBQMGCPDINFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-2-20-17(19)15-13(14-8-5-9-21-14)10-11-6-3-4-7-12(11)16(15)18/h3-10H,2,18H2,1H3.
What are the key properties of ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate?
ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-3-thiophen-2-ylnaphthalene-2-carboxylate is sourced from PubChem (CID 134950022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).