5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid

C26H31NO3S — CID 59355130

About 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 59355130) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 59355130
• Molecular Formula: C26H31NO3S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.20
• IUPAC Name: 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: [C-]#[N+]C1=CCC(CCCc2ccc(C(=O)O)s2)[C@H]1c1ccc(C(O)CCCCC)cc1
• InChI: InChI=1S/C26H31NO3S/c1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27-2)7-6-8-21-15-17-24(31-21)26(29)30/h10-13,15-17,19,23,25,28H,3-9,14H2,1H3,(H,29,30)/t19?,23?,25-/m0/s1
• InChIKey: USHLOVPBAVCUCU-XSIDSBFUSA-N
• XLogP: 6.99
• TPSA: 61.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 59355130) is 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid is [C-]#[N+]C1=CCC(CCCc2ccc(C(=O)O)s2)[C@H]1c1ccc(C(O)CCCCC)cc1.

What is the InChIKey of 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is USHLOVPBAVCUCU-XSIDSBFUSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-3-4-5-9-23(28)18-10-12-20(13-11-18)25-19(14-16-22(25)27-2)7-6-8-21-15-17-24(31-21)26(29)30/h10-13,15-17,19,23,25,28H,3-9,14H2,1H3,(H,29,30)/t19?,23?,25-/m0/s1.

What are the key properties of 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 437.61 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S)-2-[4-(1-hydroxyhexyl)phenyl]-3-isocyanocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59355130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).