methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H32ClNO4S — CID 144932132

About methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 144932132) has the molecular formula C29H32ClNO4S and a molecular weight of 526.10 g/mol. Its IUPAC name is methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 144932132
• Molecular Formula: C29H32ClNO4S
• Molecular Weight: 526.10 g/mol
• Exact Mass: 525.17
• IUPAC Name: methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(Cl)cc1O)-c1ccccc1CN2SC
• InChI: InChI=1S/C29H32ClNO4S/c1-16-23(21-13-12-19(30)14-22(21)32)25(27(28(33)34-6)35-29(3,4)5)17(2)26-24(16)20-11-9-8-10-18(20)15-31(26)36-7/h8-14,27,32H,15H2,1-7H3/t27-/m0/s1
• InChIKey: KOLYHVGKBOPQQT-MHZLTWQESA-N
• XLogP: 7.62
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.10
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 144932132) is methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(Cl)cc1O)-c1ccccc1CN2SC.

What is the InChIKey of methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is KOLYHVGKBOPQQT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32ClNO4S/c1-16-23(21-13-12-19(30)14-22(21)32)25(27(28(33)34-6)35-29(3,4)5)17(2)26-24(16)20-11-9-8-10-18(20)15-31(26)36-7/h8-14,27,32H,15H2,1-7H3/t27-/m0/s1.

What are the key properties of methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 526.10 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 144932132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).