2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

C₃₀H₃₆FNO₃S — CID 144931681

About 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144931681) has the molecular formula C₃₀H₃₆FNO₃S and a molecular weight of 509.69 g/mol. Its IUPAC name is 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144931681
• Molecular Formula: C₃₀H₃₆FNO₃S
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(C)cc3)c(C)c2-c2c(F)cccc2[C@H]1C
• InChI: InChI=1S/C26H26FNO2S.C4H10O/c1-14-9-11-18(12-10-14)23-16(3)24-25-19(7-6-8-21(25)27)17(4)28(31-5)26(24)15(2)20(23)13-22(29)30;1-4(2,3)5/h6-12,17H,13H2,1-5H3,(H,29,30);5H,1-3H3/t17-;/m1./s1
• InChIKey: LDTWLJFVFOZBJW-UNTBIKODSA-N
• XLogP: 7.65
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144931681) is 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(C)cc3)c(C)c2-c2c(F)cccc2[C@H]1C.

What is the InChIKey of 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is LDTWLJFVFOZBJW-UNTBIKODSA-N. The full InChI is InChI=1S/C26H26FNO2S.C4H10O/c1-14-9-11-18(12-10-14)23-16(3)24-25-19(7-6-8-21(25)27)17(4)28(31-5)26(24)15(2)20(23)13-22(29)30;1-4(2,3)5/h6-12,17H,13H2,1-5H3,(H,29,30);5H,1-3H3/t17-;/m1./s1.

What are the key properties of 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 509.69 g/mol, XLogP of 7.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144931681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144931681 — identifiers, structure, computed properties (public domain)

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