(E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

C26H30O3S — CID 10273807

IUPAC(E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H30O3S/c1-7-29-26-20(16(4)5)12-18(15(2)3)13-22(26)19-9-8-10-23-21(19)14-24(30-23)17(6)11-25(27)28/h8-16H,7H2,1-6H3,(H,27,28)/b17-11+
InChIKeyJCUMFUZJXNRHHE-GZTJUZNOSA-N
MW422.59 g/mol
LogP7.70
Rot. Bonds7

About (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid

(E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 10273807) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID10273807
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Name(E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
SMILESCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H30O3S/c1-7-29-26-20(16(4)5)12-18(15(2)3)13-22(26)19-9-8-10-23-21(19)14-24(30-23)17(6)11-25(27)28/h8-16H,7H2,1-6H3,(H,27,28)/b17-11+
InChIKeyJCUMFUZJXNRHHE-GZTJUZNOSA-N
XLogP7.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acrylic acid derivative, 15
CID 23017746
(2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-3-isopropyl-5-thiophen-2-yl-phenyl]-3-methyl-octa-2,4,6-trienoic acid
CID 44353336
(E)-3-(4-((6-hydroxy-2-(2-isopropylphenyl)benzo[b]thiophen-3-yl)oxy)phenyl)acrylic acid
CID 77105904
(E)-3-(4-((2-(2-ethylphenyl)-6-hydroxybenzo[b] thiophen-3-yl)oxy) phenyl)-acrylic acid
CID 78323328
5-{3-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-thiophen-2-yl}-3-methyl-penta-2,4-dienoic acid
CID 9802971
5-{3-[3-tert-Butyl-5-ethyl-2-(3-fluoro-propoxy)-phenyl]-thiophen-2-yl}-3-methyl-penta-2,4-dienoic acid
CID 9932436
(E)-3-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-benzo[b]thiophen-5-yl}-but-2-enoic acid
CID 10115123
(E)-3-[4-(3,5-Diisopropyl-2-propoxy-phenyl)-benzo[b]thiophen-2-yl]-but-2-enoic acid
CID 10137940
(E)-3-{4-[3,5-Di-tert-butyl-2-(2,2-difluoro-ethoxy)-phenyl]-benzo[b]thiophen-2-yl}-but-2-enoic acid
CID 10206438
(E)-3-{4-[3,5-Di-tert-butyl-2-(3,3-difluoro-propoxy)-phenyl]-benzo[b]thiophen-2-yl}-but-2-enoic acid
CID 10207221
(E)-3-{4-[3,5-Di-tert-butyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-benzo[b]thiophen-2-yl}-but-2-enoic acid
CID 10207439
(E)-3-[3-(3,5-Diisopropyl-2-methoxy-phenyl)-benzo[b]thiophen-5-yl]-but-2-enoic acid
CID 10272879

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 10273807) is (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is CCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is JCUMFUZJXNRHHE-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H30O3S/c1-7-29-26-20(16(4)5)12-18(15(2)3)13-22(26)19-9-8-10-23-21(19)14-24(30-23)17(6)11-25(27)28/h8-16H,7H2,1-6H3,(H,27,28)/b17-11+.
What are the key properties of (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid has a molecular weight of 422.59 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 10273807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).