ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate

C27H25NO4S — CID 86730674

IUPACethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Nc2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C27H25NO4S/c1-4-32-25(29)16-7-18-5-10-20(11-6-18)28-26-23-15-14-22(31-3)17-24(23)33-27(26)19-8-12-21(30-2)13-9-19/h5-17,28H,4H2,1-3H3/b16-7+
InChIKeyAKPTXENXNNEDJG-FRKPEAEDSA-N
MW459.57 g/mol
LogP6.91
Rot. Bonds8

About ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate (PubChem CID 86730674) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate
PubChem CID86730674
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Nameethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Nc2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1
InChIInChI=1S/C27H25NO4S/c1-4-32-25(29)16-7-18-5-10-20(11-6-18)28-26-23-15-14-22(31-3)17-24(23)33-27(26)19-8-12-21(30-2)13-9-19/h5-17,28H,4H2,1-3H3/b16-7+
InChIKeyAKPTXENXNNEDJG-FRKPEAEDSA-N
XLogP6.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate (CID 86730674) is ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Nc2c(-c3ccc(OC)cc3)sc3cc(OC)ccc23)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate?
The InChIKey is AKPTXENXNNEDJG-FRKPEAEDSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-4-32-25(29)16-7-18-5-10-20(11-6-18)28-26-23-15-14-22(31-3)17-24(23)33-27(26)19-8-12-21(30-2)13-9-19/h5-17,28H,4H2,1-3H3/b16-7+.
What are the key properties of ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate has a molecular weight of 459.57 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 86730674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).