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

C29H32O5S — CID 118563220

IUPACmethyl (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1CS2(=O)=O
InChIInChI=1S/C29H32O5S/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-35(31,32)27(24)19(3)25(23)26(28(30)33-7)34-29(4,5)6/h8-15,26H,16H2,1-7H3/t26-/m0/s1
InChIKeyHXTKNLQJJQMLKQ-SANMLTNESA-N
MW492.64 g/mol
LogP6.26
Rot. Bonds4

About 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

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 (PubChem CID 118563220) has the molecular formula C29H32O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563220
Molecular FormulaC29H32O5S
Molecular Weight492.64 g/mol
Exact Mass492.20
IUPAC Namemethyl (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5,5-dioxo-6H-benzo[c]thiochromen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1CS2(=O)=O
InChIInChI=1S/C29H32O5S/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-35(31,32)27(24)19(3)25(23)26(28(30)33-7)34-29(4,5)6/h8-15,26H,16H2,1-7H3/t26-/m0/s1
InChIKeyHXTKNLQJJQMLKQ-SANMLTNESA-N
XLogP6.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
methyl 2-[5,8-dimethyl-7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129187653
(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 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118679393
methyl (2S)-2-[2-(4-chloro-2-hydroxyphenyl)-1,4-dimethyl-5-methylsulfanyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 144932132
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 163719569
methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
CID 144676607
methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129187588
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421
methyl (2S)-2-[4-bromo-3-[(2,3-difluorophenyl)methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118583973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)-c1ccccc1CS2(=O)=O.
What is the InChIKey of 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?
The InChIKey is HXTKNLQJJQMLKQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H32O5S/c1-17-12-14-20(15-13-17)23-18(2)24-22-11-9-8-10-21(22)16-35(31,32)27(24)19(3)25(23)26(28(30)33-7)34-29(4,5)6/h8-15,26H,16H2,1-7H3/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.64 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118563220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).