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

C25H32FNO6S2 — CID 162773339

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

methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate (PubChem CID 162773339) has the molecular formula C25H32FNO6S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate
• PubChem CID: 162773339
• Molecular Formula: C25H32FNO6S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.17
• IUPAC Name: methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate
• SMILES: CCCC[C@@]1(C)CN(c2ccc(F)cc2)c2cc(SC)c(OC[C@H](O)C(=O)OC)cc2S(=O)(=O)C1
• InChI: InChI=1S/C25H32FNO6S2/c1-5-6-11-25(2)15-27(18-9-7-17(26)8-10-18)19-12-22(34-4)21(13-23(19)35(30,31)16-25)33-14-20(28)24(29)32-3/h7-10,12-13,20,28H,5-6,11,14-16H2,1-4H3/t20-,25-/m0/s1
• InChIKey: OBRZAIRNWRLMCG-CPJSRVTESA-N
• XLogP: 4.58
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate (CID 162773339) is methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate.

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

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

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

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

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

methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate has a molecular weight of 525.66 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[[(3S)-3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoate is sourced from PubChem (CID 162773339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).