ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate

C31H22O2S — CID 101190643

IUPACethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc4ccccc4c3)ccc(-c3ccc4ccccc4c3)c2s1
InChIInChI=1S/C31H22O2S/c1-2-33-31(32)29-19-28-26(24-13-11-20-7-3-5-9-22(20)17-24)15-16-27(30(28)34-29)25-14-12-21-8-4-6-10-23(21)18-25/h3-19H,2H2,1H3
InChIKeyJLXBWDJLGRWJAB-UHFFFAOYSA-N
MW458.58 g/mol
LogP8.72
Rot. Bonds4

About ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate

ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate (PubChem CID 101190643) has the molecular formula C31H22O2S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
PubChem CID101190643
Molecular FormulaC31H22O2S
Molecular Weight458.58 g/mol
Exact Mass458.13
IUPAC Nameethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2c(-c3ccc4ccccc4c3)ccc(-c3ccc4ccccc4c3)c2s1
InChIInChI=1S/C31H22O2S/c1-2-33-31(32)29-19-28-26(24-13-11-20-7-3-5-9-22(20)17-24)15-16-27(30(28)34-29)25-14-12-21-8-4-6-10-23(21)18-25/h3-19H,2H2,1H3
InChIKeyJLXBWDJLGRWJAB-UHFFFAOYSA-N
XLogP8.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
ethyl 4,5,6,7-tetrakis(4-methylphenyl)-1-benzothiophene-2-carboxylate
CID 11124615
ethyl 4-bromo-2-naphthalen-2-ylbenzoate
CID 121421560
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 7-bromo-1-benzothiophene-2-carboxylate
CID 71695295
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 6-methoxy-4-naphthalen-2-ylquinoline-2-carboxylate
CID 132534382
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 2-methyl-5-naphthalen-2-yl-1H-pyrrole-3-carboxylate
CID 135022067
ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526742
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate (CID 101190643) is ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2c(-c3ccc4ccccc4c3)ccc(-c3ccc4ccccc4c3)c2s1.
What is the InChIKey of ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate?
The InChIKey is JLXBWDJLGRWJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O2S/c1-2-33-31(32)29-19-28-26(24-13-11-20-7-3-5-9-22(20)17-24)15-16-27(30(28)34-29)25-14-12-21-8-4-6-10-23(21)18-25/h3-19H,2H2,1H3.
What are the key properties of ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate?
ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 101190643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).