(2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid

C25H32FNO6S2 — CID 154618676

About (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid

(2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid (PubChem CID 154618676) has the molecular formula C25H32FNO6S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
• PubChem CID: 154618676
• Molecular Formula: C25H32FNO6S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.17
• IUPAC Name: (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
• SMILES: CCCC[C@]1(CC)CN(c2ccc(F)cc2)c2cc(SC)c(OC[C@H](O)C(=O)O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C25H32FNO6S2/c1-4-6-11-25(5-2)15-27(18-9-7-17(26)8-10-18)19-12-22(34-3)21(33-14-20(28)24(29)30)13-23(19)35(31,32)16-25/h7-10,12-13,20,28H,4-6,11,14-16H2,1-3H3,(H,29,30)/t20-,25+/m0/s1
• InChIKey: WFBFKCNLKLXMEN-NBGIEHNGSA-N
• XLogP: 4.88
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid (CID 154618676) is (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid is CCCC[C@]1(CC)CN(c2ccc(F)cc2)c2cc(SC)c(OC[C@H](O)C(=O)O)cc2S(=O)(=O)C1.

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

The InChIKey is WFBFKCNLKLXMEN-NBGIEHNGSA-N. The full InChI is InChI=1S/C25H32FNO6S2/c1-4-6-11-25(5-2)15-27(18-9-7-17(26)8-10-18)19-12-22(34-3)21(33-14-20(28)24(29)30)13-23(19)35(31,32)16-25/h7-10,12-13,20,28H,4-6,11,14-16H2,1-3H3,(H,29,30)/t20-,25+/m0/s1.

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

(2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid has a molecular weight of 525.66 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 154618676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).