2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C32H26O3S2 — CID 66760011

About 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 66760011) has the molecular formula C32H26O3S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
• PubChem CID: 66760011
• Molecular Formula: C32H26O3S2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.13
• IUPAC Name: 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
• SMILES: Cc1cc(SC/C=C(/c2ccc(-c3ccccc3)cc2)c2csc3ccccc23)ccc1OCC(=O)O
• InChI: InChI=1S/C32H26O3S2/c1-22-19-26(15-16-30(22)35-20-32(33)34)36-18-17-27(29-21-37-31-10-6-5-9-28(29)31)25-13-11-24(12-14-25)23-7-3-2-4-8-23/h2-17,19,21H,18,20H2,1H3,(H,33,34)/b27-17-
• InChIKey: AESDMPOXVYUCAW-PKAZHMFMSA-N
• XLogP: 8.56
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 66760011) is 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is Cc1cc(SC/C=C(/c2ccc(-c3ccccc3)cc2)c2csc3ccccc23)ccc1OCC(=O)O.

What is the InChIKey of 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

The InChIKey is AESDMPOXVYUCAW-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H26O3S2/c1-22-19-26(15-16-30(22)35-20-32(33)34)36-18-17-27(29-21-37-31-10-6-5-9-28(29)31)25-13-11-24(12-14-25)23-7-3-2-4-8-23/h2-17,19,21H,18,20H2,1H3,(H,33,34)/b27-17-.

What are the key properties of 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?

2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 522.69 g/mol, XLogP of 8.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 66760011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).