S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate

C27H35N3O2S — CID 143546452

About S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate

S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 143546452) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate
• PubChem CID: 143546452
• Molecular Formula: C27H35N3O2S
• Molecular Weight: 465.66 g/mol
• Exact Mass: 465.24
• IUPAC Name: S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate
• SMILES: C/C=C(\C=C/NC)/C=C/c1ccc(N(C)CCCN(C)C(=O)CSC(C)=O)c2ccccc12
• InChI: InChI=1S/C27H35N3O2S/c1-6-22(16-17-28-3)12-13-23-14-15-26(25-11-8-7-10-24(23)25)29(4)18-9-19-30(5)27(32)20-33-21(2)31/h6-8,10-17,28H,9,18-20H2,1-5H3/b13-12+,17-16-,22-6-
• InChIKey: IOHRDKWLCVFEIX-APZCYYRQSA-N
• XLogP: 5.10
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate?

The IUPAC name of S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate (CID 143546452) is S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate.

What is the SMILES notation for S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate?

The canonical SMILES for S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate is C/C=C(\C=C/NC)/C=C/c1ccc(N(C)CCCN(C)C(=O)CSC(C)=O)c2ccccc12.

What is the InChIKey of S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate?

The InChIKey is IOHRDKWLCVFEIX-APZCYYRQSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-6-22(16-17-28-3)12-13-23-14-15-26(25-11-8-7-10-24(23)25)29(4)18-9-19-30(5)27(32)20-33-21(2)31/h6-8,10-17,28H,9,18-20H2,1-5H3/b13-12+,17-16-,22-6-.

What are the key properties of S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate?

S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 465.66 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[methyl-[3-[methyl-[4-[(1E,3Z)-3-[(Z)-2-(methylamino)ethenyl]penta-1,3-dienyl]naphthalen-1-yl]amino]propyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 143546452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).