2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid

C31H30O8S — CID 142103409

About 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid

2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid (PubChem CID 142103409) has the molecular formula C31H30O8S and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid
• PubChem CID: 142103409
• Molecular Formula: C31H30O8S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.17
• IUPAC Name: 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid
• SMILES: COc1cc(OC)c(-c2cc3ccccc3s2)cc1CC/C=C/C(=O)c1cc(OC)c(OCC(=O)O)c(OC)c1
• InChI: InChI=1S/C31H30O8S/c1-35-24-17-25(36-2)22(29-16-20-10-6-8-12-28(20)40-29)13-19(24)9-5-7-11-23(32)21-14-26(37-3)31(27(15-21)38-4)39-18-30(33)34/h6-8,10-17H,5,9,18H2,1-4H3,(H,33,34)/b11-7+
• InChIKey: KFAYDGYPCYWWSR-YRNVUSSQSA-N
• XLogP: 6.44
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid (CID 142103409) is 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid is COc1cc(OC)c(-c2cc3ccccc3s2)cc1CC/C=C/C(=O)c1cc(OC)c(OCC(=O)O)c(OC)c1.

What is the InChIKey of 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid?

The InChIKey is KFAYDGYPCYWWSR-YRNVUSSQSA-N. The full InChI is InChI=1S/C31H30O8S/c1-35-24-17-25(36-2)22(29-16-20-10-6-8-12-28(20)40-29)13-19(24)9-5-7-11-23(32)21-14-26(37-3)31(27(15-21)38-4)39-18-30(33)34/h6-8,10-17H,5,9,18H2,1-4H3,(H,33,34)/b11-7+.

What are the key properties of 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid?

2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid has a molecular weight of 562.64 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-5-[5-(1-benzothiophen-2-yl)-2,4-dimethoxyphenyl]pent-2-enoyl]-2,6-dimethoxyphenoxy]acetic acid is sourced from PubChem (CID 142103409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).