2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

C38H44N2O4S — CID 144932264

About 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol

2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144932264) has the molecular formula C38H44N2O4S and a molecular weight of 624.85 g/mol. Its IUPAC name is 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 144932264
• Molecular Formula: C38H44N2O4S
• Molecular Weight: 624.85 g/mol
• Exact Mass: 624.30
• IUPAC Name: 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CSN1Cc2cc(-c3ccccc3C(=O)N(C)C)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21
• InChI: InChI=1S/C34H34N2O3S.C4H10O/c1-20-11-13-23(14-12-20)31-22(3)32-27-16-15-24(26-9-7-8-10-28(26)34(39)35(4)5)17-25(27)19-36(40-6)33(32)21(2)29(31)18-30(37)38;1-4(2,3)5/h7-17H,18-19H2,1-6H3,(H,37,38);5H,1-3H3
• InChIKey: UWTSQKCHXVLQTM-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.85
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144932264) is 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.CSN1Cc2cc(-c3ccccc3C(=O)N(C)C)ccc2-c2c(C)c(-c3ccc(C)cc3)c(CC(=O)O)c(C)c21.

What is the InChIKey of 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

The InChIKey is UWTSQKCHXVLQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O3S.C4H10O/c1-20-11-13-23(14-12-20)31-22(3)32-27-16-15-24(26-9-7-8-10-28(26)34(39)35(4)5)17-25(27)19-36(40-6)33(32)21(2)29(31)18-30(37)38;1-4(2,3)5/h7-17H,18-19H2,1-6H3,(H,37,38);5H,1-3H3.

What are the key properties of 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?

2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 624.85 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144932264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).