propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate

C26H31NO5S — CID 174754420

About propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate

propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate (PubChem CID 174754420) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate
• PubChem CID: 174754420
• Molecular Formula: C26H31NO5S
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.19
• IUPAC Name: propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate
• SMILES: CCCCCC(O)c1ccc(C(OCC2=NC(=O)C=C2)c2ccc(C(=O)OC(C)C)s2)cc1
• InChI: InChI=1S/C26H31NO5S/c1-4-5-6-7-21(28)18-8-10-19(11-9-18)25(31-16-20-12-15-24(29)27-20)22-13-14-23(33-22)26(30)32-17(2)3/h8-15,17,21,25,28H,4-7,16H2,1-3H3
• InChIKey: RDOGECGRQQNOSC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate (CID 174754420) is propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate is CCCCCC(O)c1ccc(C(OCC2=NC(=O)C=C2)c2ccc(C(=O)OC(C)C)s2)cc1.

What is the InChIKey of propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?

The InChIKey is RDOGECGRQQNOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-4-5-6-7-21(28)18-8-10-19(11-9-18)25(31-16-20-12-15-24(29)27-20)22-13-14-23(33-22)26(30)32-17(2)3/h8-15,17,21,25,28H,4-7,16H2,1-3H3.

What are the key properties of propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate?

propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[4-(1-hydroxyhexyl)phenyl]-[(5-oxopyrrol-2-yl)methoxy]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 174754420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).