ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate

C22H19NO2S — CID 170076122

IUPACethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN)sc2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C22H19NO2S/c1-2-25-22(24)21-18-12-15(10-11-19(18)26-20(21)13-23)17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,2,13,23H2,1H3
InChIKeyACXPZKDKNAJXJD-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.36
Rot. Bonds4

About ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate

ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate (PubChem CID 170076122) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
PubChem CID170076122
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Nameethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN)sc2ccc(-c3cccc4ccccc34)cc12
InChIInChI=1S/C22H19NO2S/c1-2-25-22(24)21-18-12-15(10-11-19(18)26-20(21)13-23)17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,2,13,23H2,1H3
InChIKeyACXPZKDKNAJXJD-UHFFFAOYSA-N
XLogP5.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170076121
ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate
CID 170077109
ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate
CID 11006182
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 2-(aminomethyl)-6-bromo-1-benzothiophene-3-carboxylate
CID 170076156
ethyl 5-cyclohexyl-2-[(diaminomethylideneamino)methyl]-6-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170071960
ethyl 2-amino-4-naphthalen-1-yl-1,3-thiazole-5-carboxylate
CID 53440975
ethyl 4,7-dinaphthalen-2-yl-1-benzothiophene-2-carboxylate
CID 101190643
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-(4-naphthalen-1-ylphenoxy)carbonyloxybenzoate
CID 21467830
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate (CID 170076122) is ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CN)sc2ccc(-c3cccc4ccccc34)cc12.
What is the InChIKey of ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
The InChIKey is ACXPZKDKNAJXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-2-25-22(24)21-18-12-15(10-11-19(18)26-20(21)13-23)17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,2,13,23H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate?
ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170076122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).