(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H30O5S — CID 118563225

IUPAC(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)S(=O)(=O)Cc2ccccc2-3)cc1
InChIInChI=1S/C28H30O5S/c1-16-11-13-19(14-12-16)22-17(2)23-21-10-8-7-9-20(21)15-34(31,32)26(23)18(3)24(22)25(27(29)30)33-28(4,5)6/h7-14,25H,15H2,1-6H3,(H,29,30)/t25-/m0/s1
InChIKeyUFCGFAXXRJLPST-VWLOTQADSA-N
MW478.61 g/mol
LogP6.17
Rot. Bonds4

About (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563225) has the molecular formula C28H30O5S and a molecular weight of 478.61 g/mol. Its IUPAC name is (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563225
Molecular FormulaC28H30O5S
Molecular Weight478.61 g/mol
Exact Mass478.18
IUPAC Name(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)S(=O)(=O)Cc2ccccc2-3)cc1
InChIInChI=1S/C28H30O5S/c1-16-11-13-19(14-12-16)22-17(2)23-21-10-8-7-9-20(21)15-34(31,32)26(23)18(3)24(22)25(27(29)30)33-28(4,5)6/h7-14,25H,15H2,1-6H3,(H,29,30)/t25-/m0/s1
InChIKeyUFCGFAXXRJLPST-VWLOTQADSA-N
XLogP6.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

methyl (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563220
(2S)-2-[5-cyclopropylsulfonyl-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583935
2-[5-(cyclopropylmethyl)-1,4-dimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144931652
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[(6S)-1,4,6-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]acetic acid
CID 118563230
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324264
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187825
(2S)-2-[7-fluoro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583942
(2S)-2-[7,10-dimethyl-9-(4-methylphenyl)-6-methylsulfonyl-5H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583926
(2S)-2-[7,8-difluoro-1,4-dimethyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118583974
(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648386
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(morpholine-4-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563225) is (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)S(=O)(=O)Cc2ccccc2-3)cc1.
What is the InChIKey of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UFCGFAXXRJLPST-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30O5S/c1-16-11-13-19(14-12-16)22-17(2)23-21-10-8-7-9-20(21)15-34(31,32)26(23)18(3)24(22)25(27(29)30)33-28(4,5)6/h7-14,25H,15H2,1-6H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 478.61 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).