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

C25H28O3S — CID 10272879

IUPAC(E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid
SMILESCOc1c(-c2csc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H28O3S/c1-14(2)18-11-19(15(3)4)25(28-6)21(12-18)22-13-29-23-8-7-17(10-20(22)23)16(5)9-24(26)27/h7-15H,1-6H3,(H,26,27)/b16-9+
InChIKeyPYCVGUGNBZAPOL-CXUHLZMHSA-N
MW408.56 g/mol
LogP7.31
Rot. Bonds6

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

(E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid (PubChem CID 10272879) has the molecular formula C25H28O3S and a molecular weight of 408.56 g/mol. Its IUPAC name is (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid
PubChem CID10272879
Molecular FormulaC25H28O3S
Molecular Weight408.56 g/mol
Exact Mass408.18
IUPAC Name(E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid
SMILESCOc1c(-c2csc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H28O3S/c1-14(2)18-11-19(15(3)4)25(28-6)21(12-18)22-13-29-23-8-7-17(10-20(22)23)16(5)9-24(26)27/h7-15H,1-6H3,(H,26,27)/b16-9+
InChIKeyPYCVGUGNBZAPOL-CXUHLZMHSA-N
XLogP7.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 57.31
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 (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid (CID 10272879) is (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid is COc1c(-c2csc3ccc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
The InChIKey is PYCVGUGNBZAPOL-CXUHLZMHSA-N. The full InChI is InChI=1S/C25H28O3S/c1-14(2)18-11-19(15(3)4)25(28-6)21(12-18)22-13-29-23-8-7-17(10-20(22)23)16(5)9-24(26)27/h7-15H,1-6H3,(H,26,27)/b16-9+.
What are the key properties of (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid?
(E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid has a molecular weight of 408.56 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-methoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-5-yl]but-2-enoic acid is sourced from PubChem (CID 10272879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).