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

C26H35NO6S2 — CID 154618738

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

methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate (PubChem CID 154618738) has the molecular formula C26H35NO6S2 and a molecular weight of 521.70 g/mol. Its IUPAC name is methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate
• PubChem CID: 154618738
• Molecular Formula: C26H35NO6S2
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.19
• IUPAC Name: methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate
• SMILES: CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(O)C(=O)OC)cc2S(=O)(=O)C1
• InChI: InChI=1S/C26H35NO6S2/c1-5-7-13-26(6-2)17-27(19-11-9-8-10-12-19)20-14-23(34-4)22(15-24(20)35(30,31)18-26)33-16-21(28)25(29)32-3/h8-12,14-15,21,28H,5-7,13,16-18H2,1-4H3
• InChIKey: CXJTXEPEWJQBBV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate (CID 154618738) is methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate.

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

The canonical SMILES for methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate is CCCCC1(CC)CN(c2ccccc2)c2cc(SC)c(OCC(O)C(=O)OC)cc2S(=O)(=O)C1.

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

The InChIKey is CXJTXEPEWJQBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO6S2/c1-5-7-13-26(6-2)17-27(19-11-9-8-10-12-19)20-14-23(34-4)22(15-24(20)35(30,31)18-26)33-16-21(28)25(29)32-3/h8-12,14-15,21,28H,5-7,13,16-18H2,1-4H3.

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

methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate has a molecular weight of 521.70 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate is sourced from PubChem (CID 154618738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).