3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

C27H29NO4S — CID 57194798

About 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 57194798) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
• PubChem CID: 57194798
• Molecular Formula: C27H29NO4S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.18
• IUPAC Name: 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
• SMILES: COc1ccc(CCCCOc2ccc(CSc3ccccc3C)nc2C=CC(=O)O)cc1
• InChI: InChI=1S/C27H29NO4S/c1-20-7-3-4-9-26(20)33-19-22-12-16-25(24(28-22)15-17-27(29)30)32-18-6-5-8-21-10-13-23(31-2)14-11-21/h3-4,7,9-17H,5-6,8,18-19H2,1-2H3,(H,29,30)
• InChIKey: AAITUCJNESOMPL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (CID 57194798) is 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?

The canonical SMILES for 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCOc2ccc(CSc3ccccc3C)nc2C=CC(=O)O)cc1.

What is the InChIKey of 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?

The InChIKey is AAITUCJNESOMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-20-7-3-4-9-26(20)33-19-22-12-16-25(24(28-22)15-17-27(29)30)32-18-6-5-8-21-10-13-23(31-2)14-11-21/h3-4,7,9-17H,5-6,8,18-19H2,1-2H3,(H,29,30).

What are the key properties of 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?

3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 463.60 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 57194798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).