3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid

C25H33FN2O5S2 — CID 166505264

About 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid

3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 166505264) has the molecular formula C25H33FN2O5S2 and a molecular weight of 524.68 g/mol. Its IUPAC name is 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid
• PubChem CID: 166505264
• Molecular Formula: C25H33FN2O5S2
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.18
• IUPAC Name: 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid
• SMILES: CCCC[C@H]1CN(c2ccc(F)cc2)c2cc(SC)c(OCC(C)(C)C(=O)O)cc2S(=O)(=O)N1C
• InChI: InChI=1S/C25H33FN2O5S2/c1-6-7-8-19-15-28(18-11-9-17(26)10-12-18)20-13-22(34-5)21(33-16-25(2,3)24(29)30)14-23(20)35(31,32)27(19)4/h9-14,19H,6-8,15-16H2,1-5H3,(H,29,30)/t19-/m0/s1
• InChIKey: CYLDWZDUTYTDDZ-IBGZPJMESA-N
• XLogP: 5.37
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid (CID 166505264) is 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid is CCCC[C@H]1CN(c2ccc(F)cc2)c2cc(SC)c(OCC(C)(C)C(=O)O)cc2S(=O)(=O)N1C.

What is the InChIKey of 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid?

The InChIKey is CYLDWZDUTYTDDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33FN2O5S2/c1-6-7-8-19-15-28(18-11-9-17(26)10-12-18)20-13-22(34-5)21(33-16-25(2,3)24(29)30)14-23(20)35(31,32)27(19)4/h9-14,19H,6-8,15-16H2,1-5H3,(H,29,30)/t19-/m0/s1.

What are the key properties of 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid?

3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 524.68 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 166505264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).