(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one

C27H24O6S — CID 22025531

IUPAC(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C27H24O6S/c1-30-21-15-22(31-2)19(26-14-17-7-5-6-8-25(17)34-26)11-16(21)9-10-20(28)18-12-23(32-3)27(29)24(13-18)33-4/h5-15,29H,1-4H3/b10-9+
InChIKeyUKNSRYQDVWXGQL-MDZDMXLPSA-N
MW476.55 g/mol
LogP6.20
Rot. Bonds8

About (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one

(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 22025531) has the molecular formula C27H24O6S and a molecular weight of 476.55 g/mol. Its IUPAC name is (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID22025531
Molecular FormulaC27H24O6S
Molecular Weight476.55 g/mol
Exact Mass476.13
IUPAC Name(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C27H24O6S/c1-30-21-15-22(31-2)19(26-14-17-7-5-6-8-25(17)34-26)11-16(21)9-10-20(28)18-12-23(32-3)27(29)24(13-18)33-4/h5-15,29H,1-4H3/b10-9+
InChIKeyUKNSRYQDVWXGQL-MDZDMXLPSA-N
XLogP6.20
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(7-Hydroxy-6-methoxy-2-thiophen-2-yl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 11546673
(6-Methoxy-2-(4-methoxyphenyl)benzo[b]thiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 9804485
4-[3-(5-benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-E-acryloyl]-benzoic acid
CID 9933150
[2-(3-Hydroxy-4-methoxy-phenyl)-6-methoxy-benzo[b]thiophen-3-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10299472
[2-(3-Hydroxy-4-methoxy-phenyl)-thiophen-3-yl]-(3,4,5-trimethoxy-phenyl)-methanone
CID 10476103
(9Z)-9-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]benzo[f][1]benzothiol-4-one
CID 16098991
{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
[4-Benzo[b]thiophen-2-yl-5-methoxy-2-((E)-3-oxo-3-phenyl-propenyl)-phenoxy]-acetic acid
CID 44284944
(5-Phenylthiophen-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 44576897
(5-(4-Hydroxy-3-methoxyphenyl)thiophen-2-yl)(3-hydroxyphenyl)methanone
CID 49840198
(5-Phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone
CID 53364124
2-(1-Benzothiophen-3-yl)-5-hydroxy-6-methoxy-7-propan-2-yloxychromen-4-one
CID 141710454

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one (CID 22025531) is (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(-c2cc3ccccc3s2)cc1/C=C/C(=O)c1cc(OC)c(O)c(OC)c1.
What is the InChIKey of (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is UKNSRYQDVWXGQL-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H24O6S/c1-30-21-15-22(31-2)19(26-14-17-7-5-6-8-25(17)34-26)11-16(21)9-10-20(28)18-12-23(32-3)27(29)24(13-18)33-4/h5-15,29H,1-4H3/b10-9+.
What are the key properties of (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 476.55 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]-1-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22025531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).