prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C30H32N2O7S2 — CID 3380828

About prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3380828) has the molecular formula C30H32N2O7S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3380828
• Molecular Formula: C30H32N2O7S2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.17
• IUPAC Name: prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(OCCCCC)c(OCC)c2)nc1C
• InChI: InChI=1S/C30H32N2O7S2/c1-5-8-9-15-38-20-13-12-19(17-21(20)37-7-3)24-23(25(33)22-11-10-16-40-22)26(34)28(35)32(24)30-31-18(4)27(41-30)29(36)39-14-6-2/h6,10-13,16-17,24,34H,2,5,7-9,14-15H2,1,3-4H3
• InChIKey: XFNYVJUEPXZXAW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3380828) is prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(OCCCCC)c(OCC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is XFNYVJUEPXZXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O7S2/c1-5-8-9-15-38-20-13-12-19(17-21(20)37-7-3)24-23(25(33)22-11-10-16-40-22)26(34)28(35)32(24)30-31-18(4)27(41-30)29(36)39-14-6-2/h6,10-13,16-17,24,34H,2,5,7-9,14-15H2,1,3-4H3.

What are the key properties of prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3380828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).