SJMCOJMOWSZKOY-JOCHJYFZSA-N

C₃₀H₂₉NO₅S — CID 121268297

About SJMCOJMOWSZKOY-JOCHJYFZSA-N

SJMCOJMOWSZKOY-JOCHJYFZSA-N (PubChem CID 121268297) has the molecular formula C₃₀H₂₉NO₅S and a molecular weight of 515.63 g/mol. Its IUPAC name is (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: SJMCOJMOWSZKOY-JOCHJYFZSA-N
• PubChem CID: 121268297
• Molecular Formula: C₃₀H₂₉NO₅S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.18
• IUPAC Name: (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
• SMILES: CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1
• InChI: InChI=1S/C30H29NO5S/c1-4-5-22(16-30(32)33)23-7-11-29(31-17-23)36-18-21-6-10-28-26(15-21)27(19-37-28)25-9-8-24(14-20(25)2)35-13-12-34-3/h6-11,14-15,17,19,22H,12-13,16,18H2,1-3H3,(H,32,33)/t22-/m1/s1
• InChIKey: SJMCOJMOWSZKOY-JOCHJYFZSA-N
• XLogP: 6.46
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of SJMCOJMOWSZKOY-JOCHJYFZSA-N?

The IUPAC name of SJMCOJMOWSZKOY-JOCHJYFZSA-N (CID 121268297) is (3S)-3-[6-[[3-[4-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

What is the SMILES notation for SJMCOJMOWSZKOY-JOCHJYFZSA-N?

The canonical SMILES for SJMCOJMOWSZKOY-JOCHJYFZSA-N is CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccc(OCCOC)cc4C)c3c2)nc1.

What is the InChIKey of SJMCOJMOWSZKOY-JOCHJYFZSA-N?

The InChIKey is SJMCOJMOWSZKOY-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-4-5-22(16-30(32)33)23-7-11-29(31-17-23)36-18-21-6-10-28-26(15-21)27(19-37-28)25-9-8-24(14-20(25)2)35-13-12-34-3/h6-11,14-15,17,19,22H,12-13,16,18H2,1-3H3,(H,32,33)/t22-/m1/s1.

What are the key properties of SJMCOJMOWSZKOY-JOCHJYFZSA-N?

SJMCOJMOWSZKOY-JOCHJYFZSA-N has a molecular weight of 515.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for SJMCOJMOWSZKOY-JOCHJYFZSA-N is sourced from PubChem (CID 121268297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121268297 — identifiers, structure, computed properties (public domain)

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