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

C24H21ClFNO2S — CID 146208068

IUPAC2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C24H21ClFNO2S/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)
InChIKeyDSWUIHOZKDHNOF-UHFFFAOYSA-N
MW441.96 g/mol
LogP6.66
Rot. Bonds4

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

2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 146208068) has the molecular formula C24H21ClFNO2S and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID146208068
Molecular FormulaC24H21ClFNO2S
Molecular Weight441.96 g/mol
Exact Mass441.10
IUPAC Name2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)cc3)c(CC(=O)O)c(C)c21
InChIInChI=1S/C24H21ClFNO2S/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)
InChIKeyDSWUIHOZKDHNOF-UHFFFAOYSA-N
XLogP6.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.66
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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Related Compounds

(2S)-2-tert-butoxy-2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563180
3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59369011
2-[5-[(4-Chloro-3-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 140186802
2-[5-[(4-Chlorophenyl)methylamino]-3-phenyl-2-(trifluoromethyl)phenyl]-4-methylpentanoic acid
CID 142792941
2-[10-fluoro-2-(4-fluorophenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144676522
2-[7,8-Difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144676644
2-[1-(Fluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144931389
2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid
CID 144931511
2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144931870
2-[1-(Difluoromethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetic acid
CID 144931951
2-[(6S)-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144932037
2-[2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144932097

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 146208068) is 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is CSN1Cc2cccc(F)c2-c2c(C)c(-c3ccc(Cl)cc3)c(CC(=O)O)c(C)c21.
What is the InChIKey of 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is DSWUIHOZKDHNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO2S/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-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 441.96 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-10-fluoro-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 146208068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).