2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid

C24H23NO3S — CID 144676669

IUPAC2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)Cc2ccccc2-3)cc1
InChIInChI=1S/C24H23NO3S/c1-14-8-10-17(11-9-14)22-16(3)23-19-7-5-4-6-18(19)13-29(28)25-24(23)15(2)20(22)12-21(26)27/h4-11,25H,12-13H2,1-3H3,(H,26,27)
InChIKeyXVFYYDOTXYYIPU-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.16
Rot. Bonds3

About 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid

2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid (PubChem CID 144676669) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid
PubChem CID144676669
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)Cc2ccccc2-3)cc1
InChIInChI=1S/C24H23NO3S/c1-14-8-10-17(11-9-14)22-16(3)23-19-7-5-4-6-18(19)13-29(28)25-24(23)15(2)20(22)12-21(26)27/h4-11,25H,12-13H2,1-3H3,(H,26,27)
InChIKeyXVFYYDOTXYYIPU-UHFFFAOYSA-N
XLogP5.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid with MolForge

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Related Compounds

2-[1,4-dimethyl-2-(4-methylphenyl)-6,7-dihydro-5H-benzo[d][1]benzazepin-3-yl]acetic acid
CID 146207855
2-[7,10-dimethyl-9-(4-methylphenyl)-5,5-dioxo-6H-benzo[c][2,1]benzothiazin-8-yl]acetic acid
CID 144676796
2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol;propane
CID 144932178
methyl 2-[1-(hydroxymethyl)-4-methyl-2-(4-methylphenyl)-5,6-dihydrophenanthridin-3-yl]acetate
CID 144932403
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
2-[2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332480
2-[8-[2-(dimethylcarbamoyl)phenyl]-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
CID 144932264
2-[(6S)-1,4-dimethyl-2-(4-methylphenyl)-6-(2-methylpropyl)-5-methylsulfanyl-6H-phenanthridin-3-yl]acetic acid
CID 144931913
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-phenylpropan-2-ylcarbamoyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332524
2-[2-(2-tert-butylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332789
2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332510
2-[2-(4,4-difluoropiperidine-1-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332650

Frequently Asked Questions

What is the IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid?
The IUPAC name of 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid (CID 144676669) is 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid?
The canonical SMILES for 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)NS(=O)Cc2ccccc2-3)cc1.
What is the InChIKey of 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid?
The InChIKey is XVFYYDOTXYYIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-14-8-10-17(11-9-14)22-16(3)23-19-7-5-4-6-18(19)13-29(28)25-24(23)15(2)20(22)12-21(26)27/h4-11,25H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid?
2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid has a molecular weight of 405.52 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,4-dimethyl-2-(4-methylphenyl)-6-oxo-5,7-dihydrobenzo[d][2,1]benzothiazepin-3-yl]acetic acid is sourced from PubChem (CID 144676669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).