2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid

C20H23NO5S — CID 146207661

IUPAC2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)(=O)CCCO3)cc1
InChIInChI=1S/C20H23NO5S/c1-12-5-7-15(8-6-12)18-14(3)20-19(13(2)16(18)11-17(22)23)21-27(24,25)10-4-9-26-20/h5-8,21H,4,9-11H2,1-3H3,(H,22,23)
InChIKeyIMPONXBRLHHASL-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.43
Rot. Bonds3

About 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid

2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid (PubChem CID 146207661) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid
PubChem CID146207661
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)(=O)CCCO3)cc1
InChIInChI=1S/C20H23NO5S/c1-12-5-7-15(8-6-12)18-14(3)20-19(13(2)16(18)11-17(22)23)21-27(24,25)10-4-9-26-20/h5-8,21H,4,9-11H2,1-3H3,(H,22,23)
InChIKeyIMPONXBRLHHASL-UHFFFAOYSA-N
XLogP3.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid with MolForge

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Related Compounds

2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
CID 144676796
2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid
CID 144676524
2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid
CID 146207855
2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid
CID 144676669
2-[2-(cyclohexylmethyl)-6,9-dimethyl-7-(4-methylphenyl)-1,1-dioxo-3a,4-dihydro-3H-[1,2,5]thiadiazolo[3,2-c][1,4]benzoxazin-8-yl]acetic acid;2-methylpropan-2-ol
CID 144676523
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332481
2-[6,9-dimethyl-8-(4-methylphenyl)furo[2,3-c]quinolin-7-yl]acetic acid
CID 146208023
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 129195416
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332510
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669
2-[2-(cyclobutylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332504
2-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332480

Frequently Asked Questions

What is the IUPAC name of 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid?
The IUPAC name of 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid (CID 146207661) is 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid.
What is the SMILES notation for 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid?
The canonical SMILES for 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)(=O)CCCO3)cc1.
What is the InChIKey of 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid?
The InChIKey is IMPONXBRLHHASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-12-5-7-15(8-6-12)18-14(3)20-19(13(2)16(18)11-17(22)23)21-27(24,25)10-4-9-26-20/h5-8,21H,4,9-11H2,1-3H3,(H,22,23).
What are the key properties of 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid?
2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid has a molecular weight of 389.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,10-dimethyl-8-(4-methylphenyl)-2,2-dioxo-1,3,4,5-tetrahydro-6,2λ6,1-benzoxathiazocin-9-yl]acetic acid is sourced from PubChem (CID 146207661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).