2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

C31H32N2O3S — CID 144931387

About 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (PubChem CID 144931387) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• PubChem CID: 144931387
• Molecular Formula: C31H32N2O3S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
• SMILES: C=C/C=C(\C=C)COc1cnc2c(c1)[C@@H](C)N(SC)c1c-2cc(-c2ccc(C)cc2)c(CC(=O)O)c1C
• InChI: InChI=1S/C31H32N2O3S/c1-7-9-22(8-2)18-36-24-14-26-21(5)33(37-6)31-20(4)25(16-29(34)35)27(15-28(31)30(26)32-17-24)23-12-10-19(3)11-13-23/h7-15,17,21H,1-2,16,18H2,3-6H3,(H,34,35)/b22-9+/t21-/m1/s1
• InChIKey: VQVZQMUCGJPUPW-PFDQHCLKSA-N
• XLogP: 7.50
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The IUPAC name of 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (CID 144931387) is 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

What is the SMILES notation for 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The canonical SMILES for 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is C=C/C=C(\C=C)COc1cnc2c(c1)[C@@H](C)N(SC)c1c-2cc(-c2ccc(C)cc2)c(CC(=O)O)c1C.

What is the InChIKey of 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

The InChIKey is VQVZQMUCGJPUPW-PFDQHCLKSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-7-9-22(8-2)18-36-24-14-26-21(5)33(37-6)31-20(4)25(16-29(34)35)27(15-28(31)30(26)32-17-24)23-12-10-19(3)11-13-23/h7-15,17,21H,1-2,16,18H2,3-6H3,(H,34,35)/b22-9+/t21-/m1/s1.

What are the key properties of 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?

2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid has a molecular weight of 512.68 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3-[(2E)-2-ethenylpenta-2,4-dienoxy]-5,7-dimethyl-9-(4-methylphenyl)-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 144931387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).