ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate

C28H23NO3S — CID 170077109

IUPACethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN)sc2cc(-c3cccc4ccccc34)c(Oc3ccccc3)cc12
InChIInChI=1S/C28H23NO3S/c1-2-31-28(30)27-23-15-24(32-19-11-4-3-5-12-19)22(16-25(23)33-26(27)17-29)21-14-8-10-18-9-6-7-13-20(18)21/h3-16H,2,17,29H2,1H3
InChIKeyXOWXKPWDBSCIFZ-UHFFFAOYSA-N
MW453.56 g/mol
LogP7.15
Rot. Bonds6

About ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate

ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate (PubChem CID 170077109) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate
PubChem CID170077109
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(CN)sc2cc(-c3cccc4ccccc34)c(Oc3ccccc3)cc12
InChIInChI=1S/C28H23NO3S/c1-2-31-28(30)27-23-15-24(32-19-11-4-3-5-12-19)22(16-25(23)33-26(27)17-29)21-14-8-10-18-9-6-7-13-20(18)21/h3-16H,2,17,29H2,1H3
InChIKeyXOWXKPWDBSCIFZ-UHFFFAOYSA-N
XLogP7.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate (CID 170077109) is ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(CN)sc2cc(-c3cccc4ccccc34)c(Oc3ccccc3)cc12.
What is the InChIKey of ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate?
The InChIKey is XOWXKPWDBSCIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3S/c1-2-31-28(30)27-23-15-24(32-19-11-4-3-5-12-19)22(16-25(23)33-26(27)17-29)21-14-8-10-18-9-6-7-13-20(18)21/h3-16H,2,17,29H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate?
ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-6-naphthalen-1-yl-5-phenoxy-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 170077109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).