(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid

C29H34N2O3S — CID 14977957

About (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977957) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid
• PubChem CID: 14977957
• Molecular Formula: C29H34N2O3S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.23
• IUPAC Name: (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid
• SMILES: Nc1cccc(SCc2ccc(OCCCCCCCCc3ccccc3)c(/C=C/C(=O)O)n2)c1
• InChI: InChI=1S/C29H34N2O3S/c30-24-14-10-15-26(21-24)35-22-25-16-18-28(27(31-25)17-19-29(32)33)34-20-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-19,21H,1-4,6,9,11,20,22,30H2,(H,32,33)/b19-17+
• InChIKey: TVIGXFKRYDKKPC-HTXNQAPBSA-N
• XLogP: 7.02
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid (CID 14977957) is (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid is Nc1cccc(SCc2ccc(OCCCCCCCCc3ccccc3)c(/C=C/C(=O)O)n2)c1.

What is the InChIKey of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid?

The InChIKey is TVIGXFKRYDKKPC-HTXNQAPBSA-N. The full InChI is InChI=1S/C29H34N2O3S/c30-24-14-10-15-26(21-24)35-22-25-16-18-28(27(31-25)17-19-29(32)33)34-20-9-4-2-1-3-6-11-23-12-7-5-8-13-23/h5,7-8,10,12-19,21H,1-4,6,9,11,20,22,30H2,(H,32,33)/b19-17+.

What are the key properties of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid?

(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 490.67 g/mol, XLogP of 7.02, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-(8-phenyloctoxy)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).