ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate

C17H15NO3S — CID 135799888

IUPACethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc2ccccc2c1
InChIInChI=1S/C17H15NO3S/c1-2-21-17(20)15-14(19)10-22-16(15)18-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,19H,2,10H2,1H3/b18-16-
InChIKeyITVVMTOLBYMBLK-VLGSPTGOSA-N
MW313.38 g/mol
LogP3.99
Rot. Bonds3

About ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate

ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate (PubChem CID 135799888) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate
PubChem CID135799888
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Nameethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate
SMILESCCOC(=O)C1=C(O)CS/C1=N\c1ccc2ccccc2c1
InChIInChI=1S/C17H15NO3S/c1-2-21-17(20)15-14(19)10-22-16(15)18-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,19H,2,10H2,1H3/b18-16-
InChIKeyITVVMTOLBYMBLK-VLGSPTGOSA-N
XLogP3.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate (CID 135799888) is ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate is CCOC(=O)C1=C(O)CS/C1=N\c1ccc2ccccc2c1.
What is the InChIKey of ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate?
The InChIKey is ITVVMTOLBYMBLK-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-2-21-17(20)15-14(19)10-22-16(15)18-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,19H,2,10H2,1H3/b18-16-.
What are the key properties of ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate?
ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-naphthalen-2-ylimino-2H-thiophene-4-carboxylate is sourced from PubChem (CID 135799888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).