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

C25H21NO6S — CID 18794395

IUPAC(E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1cccc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C25H21NO6S/c1-29-16-5-4-6-17(11-16)32-24-19-12-20(30-2)21(31-3)14-22(19)33-23(24)13-18(25(27)28)15-7-9-26-10-8-15/h4-14H,1-3H3,(H,27,28)/b18-13+
InChIKeyPCTOFUIDBHTZOM-QGOAFFKASA-N
MW463.51 g/mol
LogP5.74
Rot. Bonds8

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

(E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (PubChem CID 18794395) has the molecular formula C25H21NO6S and a molecular weight of 463.51 g/mol. Its IUPAC name is (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
PubChem CID18794395
Molecular FormulaC25H21NO6S
Molecular Weight463.51 g/mol
Exact Mass463.11
IUPAC Name(E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid
SMILESCOc1cccc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OC)c(OC)cc23)c1
InChIInChI=1S/C25H21NO6S/c1-29-16-5-4-6-17(11-16)32-24-19-12-20(30-2)21(31-3)14-22(19)33-23(24)13-18(25(27)28)15-7-9-26-10-8-15/h4-14H,1-3H3,(H,27,28)/b18-13+
InChIKeyPCTOFUIDBHTZOM-QGOAFFKASA-N
XLogP5.74
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid (CID 18794395) is (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is COc1cccc(Oc2c(/C=C(/C(=O)O)c3ccncc3)sc3cc(OC)c(OC)cc23)c1.
What is the InChIKey of (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
The InChIKey is PCTOFUIDBHTZOM-QGOAFFKASA-N. The full InChI is InChI=1S/C25H21NO6S/c1-29-16-5-4-6-17(11-16)32-24-19-12-20(30-2)21(31-3)14-22(19)33-23(24)13-18(25(27)28)15-7-9-26-10-8-15/h4-14H,1-3H3,(H,27,28)/b18-13+.
What are the key properties of (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid?
(E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid has a molecular weight of 463.51 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5,6-dimethoxy-3-(3-methoxyphenoxy)-1-benzothiophen-2-yl]-2-pyridin-4-ylprop-2-enoic acid is sourced from PubChem (CID 18794395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).