(1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine

C₂₂H₂₃N₃OS — CID 143760297

About (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine

(1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine (PubChem CID 143760297) has the molecular formula C₂₂H₂₃N₃OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

• Compound Name: (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine
• PubChem CID: 143760297
• Molecular Formula: C₂₂H₂₃N₃OS
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.16
• IUPAC Name: (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine
• SMILES: COc1cc(/C=C/SN[C@H]2CCc3ccccc32)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C22H23N3OS/c1-16-14-25(15-23-16)21-10-7-17(13-22(21)26-2)11-12-27-24-20-9-8-18-5-3-4-6-19(18)20/h3-7,10-15,20,24H,8-9H2,1-2H3/b12-11+/t20-/m0/s1
• InChIKey: FLLCMTMFMUJKNR-SGWGQVFISA-N
• XLogP: 5.09
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine?

The IUPAC name of (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine (CID 143760297) is (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine.

What is the SMILES notation for (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine?

The canonical SMILES for (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine is COc1cc(/C=C/SN[C@H]2CCc3ccccc32)ccc1-n1cnc(C)c1.

What is the InChIKey of (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine?

The InChIKey is FLLCMTMFMUJKNR-SGWGQVFISA-N. The full InChI is InChI=1S/C22H23N3OS/c1-16-14-25(15-23-16)21-10-7-17(13-22(21)26-2)11-12-27-24-20-9-8-18-5-3-4-6-19(18)20/h3-7,10-15,20,24H,8-9H2,1-2H3/b12-11+/t20-/m0/s1.

What are the key properties of (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine?

(1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine has a molecular weight of 377.51 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]sulfanyl-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 143760297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143760297 — identifiers, structure, computed properties (public domain)

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