2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid

C27H29NO3S — CID 144932293

IUPAC2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCOc1ccc2c(c1)CN(SC(C)C)c1c-2cc(-c2ccc(C)cc2)c(CC(=O)O)c1C
InChIInChI=1S/C27H29NO3S/c1-16(2)32-28-15-20-12-21(31-5)10-11-22(20)25-13-24(19-8-6-17(3)7-9-19)23(14-26(29)30)18(4)27(25)28/h6-13,16H,14-15H2,1-5H3,(H,29,30)
InChIKeyMCHWESJEAJLTIA-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.65
Rot. Bonds6

About 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid

2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144932293) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid
PubChem CID144932293
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Name2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid
SMILESCOc1ccc2c(c1)CN(SC(C)C)c1c-2cc(-c2ccc(C)cc2)c(CC(=O)O)c1C
InChIInChI=1S/C27H29NO3S/c1-16(2)32-28-15-20-12-21(31-5)10-11-22(20)25-13-24(19-8-6-17(3)7-9-19)23(14-26(29)30)18(4)27(25)28/h6-13,16H,14-15H2,1-5H3,(H,29,30)
InChIKeyMCHWESJEAJLTIA-UHFFFAOYSA-N
XLogP6.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-(1-Isopropyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-4-methoxyphenyl)propanoic acid
CID 44442516
(2S)-2-tert-butoxy-2-[10-fluoro-2-(4-methoxyphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563141
(2S)-2-tert-butoxy-2-(2-chroman-6-yl-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl)acetic acid
CID 118563144
(2S)-2-tert-butoxy-2-[10-fluoro-1,4-dimethyl-2-(5-methylchroman-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563150
(2S)-2-tert-butoxy-2-[8-methoxy-1,4-dimethyl-5-methylsulfonyl-2-(p-tolyl)-6H-phenanthridin-3-yl]acetic acid
CID 118583909
Dimethyl 2-(1,2-dimethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)-2-butenedioate
CID 5387839
3-[2-fluoro-4-[[1-[2-(3-methoxyphenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368648
3-[4-[2-(4-Fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid
CID 118166614
(2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563228
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583943
(2S)-2-[7-fluoro-8-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583954
(2S)-2-[7-fluoro-10-methoxy-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583956

Frequently Asked Questions

What is the IUPAC name of 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid (CID 144932293) is 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid is COc1ccc2c(c1)CN(SC(C)C)c1c-2cc(-c2ccc(C)cc2)c(CC(=O)O)c1C.
What is the InChIKey of 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is MCHWESJEAJLTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-16(2)32-28-15-20-12-21(31-5)10-11-22(20)25-13-24(19-8-6-17(3)7-9-19)23(14-26(29)30)18(4)27(25)28/h6-13,16H,14-15H2,1-5H3,(H,29,30).
What are the key properties of 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid?
2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 447.60 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methoxy-4-methyl-2-(4-methylphenyl)-5-propan-2-ylsulfanyl-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144932293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).