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

C26H30O3S — CID 66896560

IUPAC(Z)-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-BOPFTXTBSA-N
MW422.59 g/mol
LogP7.70
Rot. Bonds7

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

(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (PubChem CID 66896560) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is (Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
PubChem CID66896560
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Name(Z)-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-BOPFTXTBSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid (CID 66896560) is (Z)-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 (Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The canonical SMILES for (Z)-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 (Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
The InChIKey is JCUMFUZJXNRHHE-BOPFTXTBSA-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 (Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid?
(Z)-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 (Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid is sourced from PubChem (CID 66896560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).