2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C29H33NO2S — CID 144931913

IUPAC2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1c2c(C)c(CC(=O)O)c(-c3ccc(C)cc3)c(C)c2-c2ccccc2[C@@H]1CC(C)C
InChIInChI=1S/C29H33NO2S/c1-17(2)15-25-22-9-7-8-10-23(22)28-20(5)27(21-13-11-18(3)12-14-21)24(16-26(31)32)19(4)29(28)30(25)33-6/h7-14,17,25H,15-16H2,1-6H3,(H,31,32)/t25-/m0/s1
InChIKeyMXGBJKRPSQEAPD-VWLOTQADSA-N
MW459.66 g/mol
LogP7.76
Rot. Bonds6

About 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931913) has the molecular formula C29H33NO2S and a molecular weight of 459.66 g/mol. Its IUPAC name is 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931913
Molecular FormulaC29H33NO2S
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1c2c(C)c(CC(=O)O)c(-c3ccc(C)cc3)c(C)c2-c2ccccc2[C@@H]1CC(C)C
InChIInChI=1S/C29H33NO2S/c1-17(2)15-25-22-9-7-8-10-23(22)28-20(5)27(21-13-11-18(3)12-14-21)24(16-26(31)32)19(4)29(28)30(25)33-6/h7-14,17,25H,15-16H2,1-6H3,(H,31,32)/t25-/m0/s1
InChIKeyMXGBJKRPSQEAPD-VWLOTQADSA-N
XLogP7.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 144931913) is 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is CSN1c2c(C)c(CC(=O)O)c(-c3ccc(C)cc3)c(C)c2-c2ccccc2[C@@H]1CC(C)C.
What is the InChIKey of 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is MXGBJKRPSQEAPD-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33NO2S/c1-17(2)15-25-22-9-7-8-10-23(22)28-20(5)27(21-13-11-18(3)12-14-21)24(16-26(31)32)19(4)29(28)30(25)33-6/h7-14,17,25H,15-16H2,1-6H3,(H,31,32)/t25-/m0/s1.
What are the key properties of 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 459.66 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).