3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

C30H29F3N2O5S — CID 122653290

IUPAC3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc(C#N)cc2C)cc1CN1CC(C)Cc2cc(OC(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C30H29F3N2O5S/c1-18-10-23-13-25(40-30(31,32)33)7-9-28(23)41(38,39)35(16-18)17-24-12-22(6-4-19(24)2)27(14-29(36)37)26-8-5-21(15-34)11-20(26)3/h4-9,11-13,18,27H,10,14,16-17H2,1-3H3,(H,36,37)
InChIKeyYEJSAJHUMWAUBV-UHFFFAOYSA-N
MW586.63 g/mol
LogP6.06
Rot. Bonds7

About 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 122653290) has the molecular formula C30H29F3N2O5S and a molecular weight of 586.63 g/mol. Its IUPAC name is 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID122653290
Molecular FormulaC30H29F3N2O5S
Molecular Weight586.63 g/mol
Exact Mass586.17
IUPAC Name3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc(C#N)cc2C)cc1CN1CC(C)Cc2cc(OC(F)(F)F)ccc2S1(=O)=O
InChIInChI=1S/C30H29F3N2O5S/c1-18-10-23-13-25(40-30(31,32)33)7-9-28(23)41(38,39)35(16-18)17-24-12-22(6-4-19(24)2)27(14-29(36)37)26-8-5-21(15-34)11-20(26)3/h4-9,11-13,18,27H,10,14,16-17H2,1-3H3,(H,36,37)
InChIKeyYEJSAJHUMWAUBV-UHFFFAOYSA-N
XLogP6.06
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid (CID 122653290) is 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc(C#N)cc2C)cc1CN1CC(C)Cc2cc(OC(F)(F)F)ccc2S1(=O)=O.
What is the InChIKey of 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is YEJSAJHUMWAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5S/c1-18-10-23-13-25(40-30(31,32)33)7-9-28(23)41(38,39)35(16-18)17-24-12-22(6-4-19(24)2)27(14-29(36)37)26-8-5-21(15-34)11-20(26)3/h4-9,11-13,18,27H,10,14,16-17H2,1-3H3,(H,36,37).
What are the key properties of 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid?
3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 586.63 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methylphenyl)-3-[4-methyl-3-[[4-methyl-1,1-dioxo-7-(trifluoromethoxy)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 122653290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).