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

C28H32FNO4S — CID 144932037

IUPAC2-[(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
SMILESCC[C@H]1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O
InChIInChI=1S/C28H32FNO4S/c1-7-22-19-9-8-10-21(29)26(19)25-17(3)24(18-11-13-28(4,5)14-12-18)20(15-23(31)32)16(2)27(25)30(22)35(6,33)34/h8-13,22H,7,14-15H2,1-6H3,(H,31,32)/t22-/m0/s1
InChIKeyATNRXSCZNQMHOW-QFIPXVFZSA-N
MW497.63 g/mol
LogP6.34
Rot. Bonds5

About 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

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 (PubChem CID 144932037) has the molecular formula C28H32FNO4S and a molecular weight of 497.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID144932037
Molecular FormulaC28H32FNO4S
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name2-[(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
SMILESCC[C@H]1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O
InChIInChI=1S/C28H32FNO4S/c1-7-22-19-9-8-10-21(29)26(19)25-17(3)24(18-11-13-28(4,5)14-12-18)20(15-23(31)32)16(2)27(25)30(22)35(6,33)34/h8-13,22H,7,14-15H2,1-6H3,(H,31,32)/t22-/m0/s1
InChIKeyATNRXSCZNQMHOW-QFIPXVFZSA-N
XLogP6.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

acetylene;1-[(6S)-2-(4,4-dimethylcyclohexen-1-yl)-6-ethyl-5-(ethyl-methylidene-oxo-λ6-sulfanyl)-10-fluoro-1,4-dimethyl-6H-phenanthridin-3-yl]propan-2-one;2-methylpropan-2-ol
CID 144932342
2-[9-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-fluoro-7,10-dimethyl-6-methylsulfanyl-5H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
CID 144931590
2-[(6R)-10-fluoro-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144931681
2-[2-(4-chloro-2-hydroxy-5-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 144931870
acetylene;ethane;2-(10-fluoro-1,4-dimethyl-5-methylsulfanyl-2-spiro[2.7]dec-7-en-7-yl-6H-phenanthridin-3-yl)acetic acid;2-methylpropan-2-ol
CID 144931578
2-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332480
3-(2-fluoro-6-methylsulfonylphenyl)propanoic acid
CID 117367420
2-(2-acetyl-6-fluorophenyl)acetic acid
CID 121231894
2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931913
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
2-(1-acetyl-9-fluoro-2,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
CID 82624858
2-(3-fluoro-2-phenylphenyl)acetic acid
CID 46314797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1c2cccc(F)c2-c2c(C)c(C3=CCC(C)(C)C=C3)c(CC(=O)O)c(C)c2N1S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is ATNRXSCZNQMHOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H32FNO4S/c1-7-22-19-9-8-10-21(29)26(19)25-17(3)24(18-11-13-28(4,5)14-12-18)20(15-23(31)32)16(2)27(25)30(22)35(6,33)34/h8-13,22H,7,14-15H2,1-6H3,(H,31,32)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.63 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144932037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).