sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate

C25H20NNaO6S — CID 86755304

IUPACsodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
SMILESCOc1ccc(Oc2c(/C=C(/C(=O)[O-])c3ccncc3)sc3cc(OC)c(OC)cc23)cc1.[Na+]
InChIInChI=1S/C25H21NO6S.Na/c1-29-16-4-6-17(7-5-16)32-24-19-12-20(30-2)21(31-3)14-22(19)33-23(24)13-18(25(27)28)15-8-10-26-11-9-15;/h4-14H,1-3H3,(H,27,28);/q;+1/p-1/b18-13+;
InChIKeyJGSIWPUSVBKLBU-PUBYZPQMSA-M
MW485.49 g/mol
LogP1.41
Rot. Bonds8

About sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate

sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate (PubChem CID 86755304) has the molecular formula C25H20NNaO6S and a molecular weight of 485.49 g/mol. Its IUPAC name is sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
PubChem CID86755304
Molecular FormulaC25H20NNaO6S
Molecular Weight485.49 g/mol
Exact Mass485.09
IUPAC Namesodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
SMILESCOc1ccc(Oc2c(/C=C(/C(=O)[O-])c3ccncc3)sc3cc(OC)c(OC)cc23)cc1.[Na+]
InChIInChI=1S/C25H21NO6S.Na/c1-29-16-4-6-17(7-5-16)32-24-19-12-20(30-2)21(31-3)14-22(19)33-23(24)13-18(25(27)28)15-8-10-26-11-9-15;/h4-14H,1-3H3,(H,27,28);/q;+1/p-1/b18-13+;
InChIKeyJGSIWPUSVBKLBU-PUBYZPQMSA-M
XLogP1.41
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
The IUPAC name of sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate (CID 86755304) is sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate.
What is the SMILES notation for sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
The canonical SMILES for sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate is COc1ccc(Oc2c(/C=C(/C(=O)[O-])c3ccncc3)sc3cc(OC)c(OC)cc23)cc1.[Na+].
What is the InChIKey of sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
The InChIKey is JGSIWPUSVBKLBU-PUBYZPQMSA-M. The full InChI is InChI=1S/C25H21NO6S.Na/c1-29-16-4-6-17(7-5-16)32-24-19-12-20(30-2)21(31-3)14-22(19)33-23(24)13-18(25(27)28)15-8-10-26-11-9-15;/h4-14H,1-3H3,(H,27,28);/q;+1/p-1/b18-13+;.
What are the key properties of sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate?
sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate has a molecular weight of 485.49 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 86755304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).