2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C29H32N2O5S — CID 68582263

About 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 68582263) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• PubChem CID: 68582263
• Molecular Formula: C29H32N2O5S
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• SMILES: CCCCC=CC(=O)N1CCc2ccc(OCCc3nc(Sc4ccccc4)oc3C)cc2C1C(=O)O
• InChI: InChI=1S/C29H32N2O5S/c1-3-4-5-9-12-26(32)31-17-15-21-13-14-22(19-24(21)27(31)28(33)34)35-18-16-25-20(2)36-29(30-25)37-23-10-7-6-8-11-23/h6-14,19,27H,3-5,15-18H2,1-2H3,(H,33,34)
• InChIKey: GGQLOZKBVCLKFL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 92.87 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	520.65
LogP ≤ 5	6.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The IUPAC name of 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 68582263) is 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

What is the SMILES notation for 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The canonical SMILES for 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCCCC=CC(=O)N1CCc2ccc(OCCc3nc(Sc4ccccc4)oc3C)cc2C1C(=O)O.

What is the InChIKey of 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

The InChIKey is GGQLOZKBVCLKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-3-4-5-9-12-26(32)31-17-15-21-13-14-22(19-24(21)27(31)28(33)34)35-18-16-25-20(2)36-29(30-25)37-23-10-7-6-8-11-23/h6-14,19,27H,3-5,15-18H2,1-2H3,(H,33,34).

What are the key properties of 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?

2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 520.65 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hept-2-enoyl-7-[2-(5-methyl-2-phenylsulfanyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 68582263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).