methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

C30H35NO6S2 — CID 155466665

About methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate

methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (PubChem CID 155466665) has the molecular formula C30H35NO6S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
• PubChem CID: 155466665
• Molecular Formula: C30H35NO6S2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.19
• IUPAC Name: methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate
• SMILES: CCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3sc(C(C)=O)cc3C)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C30H35NO6S2/c1-6-9-24-18-31(39(34,35)28-11-8-7-10-26(28)37-24)17-23-15-22(13-12-19(23)2)25(16-29(33)36-5)30-20(3)14-27(38-30)21(4)32/h7-8,10-15,24-25H,6,9,16-18H2,1-5H3/t24-,25?/m1/s1
• InChIKey: NVRHHRWILVMKQQ-IKOFQBKESA-N
• XLogP: 6.01
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

The IUPAC name of methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate (CID 155466665) is methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate.

What is the SMILES notation for methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

The canonical SMILES for methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is CCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3sc(C(C)=O)cc3C)ccc2C)S(=O)(=O)c2ccccc2O1.

What is the InChIKey of methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

The InChIKey is NVRHHRWILVMKQQ-IKOFQBKESA-N. The full InChI is InChI=1S/C30H35NO6S2/c1-6-9-24-18-31(39(34,35)28-11-8-7-10-26(28)37-24)17-23-15-22(13-12-19(23)2)25(16-29(33)36-5)30-20(3)14-27(38-30)21(4)32/h7-8,10-15,24-25H,6,9,16-18H2,1-5H3/t24-,25?/m1/s1.

What are the key properties of methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate?

methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate has a molecular weight of 569.75 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(5-acetyl-3-methylthiophen-2-yl)-3-[3-[[(4R)-1,1-dioxo-4-propyl-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 155466665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).