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

C26H21NaO6S — CID 86755305

IUPACsodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate
SMILESCOc1ccc(Oc2c(/C=C(/C(=O)[O-])c3ccccc3)sc3cc(OC)c(OC)cc23)cc1.[Na+]
InChIInChI=1S/C26H22O6S.Na/c1-29-17-9-11-18(12-10-17)32-25-20-13-21(30-2)22(31-3)15-23(20)33-24(25)14-19(26(27)28)16-7-5-4-6-8-16;/h4-15H,1-3H3,(H,27,28);/q;+1/p-1/b19-14+;
InChIKeyOQXUQQREELEAKG-UGAWPWHASA-M
MW484.51 g/mol
LogP2.01
Rot. Bonds8

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

sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate (PubChem CID 86755305) has the molecular formula C26H21NaO6S and a molecular weight of 484.51 g/mol. Its IUPAC name is sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Namesodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate
PubChem CID86755305
Molecular FormulaC26H21NaO6S
Molecular Weight484.51 g/mol
Exact Mass484.10
IUPAC Namesodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate
SMILESCOc1ccc(Oc2c(/C=C(/C(=O)[O-])c3ccccc3)sc3cc(OC)c(OC)cc23)cc1.[Na+]
InChIInChI=1S/C26H22O6S.Na/c1-29-17-9-11-18(12-10-17)32-25-20-13-21(30-2)22(31-3)15-23(20)33-24(25)14-19(26(27)28)16-7-5-4-6-8-16;/h4-15H,1-3H3,(H,27,28);/q;+1/p-1/b19-14+;
InChIKeyOQXUQQREELEAKG-UGAWPWHASA-M
XLogP2.01
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
CID 86755304
(E)-3-(5,6-dimethoxy-3-pyridin-3-yloxy-1-benzothiophen-2-yl)-2-pyridin-4-ylprop-2-enoic acid
CID 18794407
sodium (E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoate
CID 23689973
3-[9-(4-methoxyphenoxy)-3-phenyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 70076077
[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methanol
CID 18794388
(E)-3-[5,6-dimethoxy-3-(1,2,3,4-tetrahydroquinolin-6-yloxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18794440
3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 70211766
(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenoxyphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18364410
2-(chloromethyl)-5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophene
CID 18794411
ethyl 2-[N-[[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]methyl]anilino]acetate
CID 70294559
(E)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 18364405
(Z)-3-[3-(4-chlorophenoxy)-5,6-bis[(4-phenylsulfanylphenyl)methoxy]-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
CID 10056323

Frequently Asked Questions

What is the IUPAC name of sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate?
The IUPAC name of sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate (CID 86755305) is sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate.
What is the SMILES notation for sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate?
The canonical SMILES for sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate is COc1ccc(Oc2c(/C=C(/C(=O)[O-])c3ccccc3)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-phenylprop-2-enoate?
The InChIKey is OQXUQQREELEAKG-UGAWPWHASA-M. The full InChI is InChI=1S/C26H22O6S.Na/c1-29-17-9-11-18(12-10-17)32-25-20-13-21(30-2)22(31-3)15-23(20)33-24(25)14-19(26(27)28)16-7-5-4-6-8-16;/h4-15H,1-3H3,(H,27,28);/q;+1/p-1/b19-14+;.
What are the key properties of sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate?
sodium (E)-3-[5,6-dimethoxy-3-(4-methoxyphenoxy)-1-benzothiophen-2-yl]-2-phenylprop-2-enoate has a molecular weight of 484.51 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-phenylprop-2-enoate is sourced from PubChem (CID 86755305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).