2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C24H21F2NO2S — CID 144676522

IUPAC2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(F)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C24H21F2NO2S/c1-13-18(11-20(28)29)21(15-7-9-17(25)10-8-15)14(2)22-23-16(5-4-6-19(23)26)12-27(30-3)24(13)22/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeyGLPKLNWSEQGSJR-UHFFFAOYSA-N
MW425.50 g/mol
LogP6.14
Rot. Bonds4

About 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144676522) has the molecular formula C24H21F2NO2S and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144676522
Molecular FormulaC24H21F2NO2S
Molecular Weight425.50 g/mol
Exact Mass425.13
IUPAC Name2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(F)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C24H21F2NO2S/c1-13-18(11-20(28)29)21(15-7-9-17(25)10-8-15)14(2)22-23-16(5-4-6-19(23)26)12-27(30-3)24(13)22/h4-10H,11-12H2,1-3H3,(H,28,29)
InChIKeyGLPKLNWSEQGSJR-UHFFFAOYSA-N
XLogP6.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.50
LogP ≤ 56.14
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-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 144676522) is 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(F)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is GLPKLNWSEQGSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO2S/c1-13-18(11-20(28)29)21(15-7-9-17(25)10-8-15)14(2)22-23-16(5-4-6-19(23)26)12-27(30-3)24(13)22/h4-10H,11-12H2,1-3H3,(H,28,29).
What are the key properties of 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 425.50 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144676522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).