methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate

C26H34N2O7S — CID 158338278

About methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate

methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate (PubChem CID 158338278) has the molecular formula C26H34N2O7S and a molecular weight of 518.63 g/mol. Its IUPAC name is methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate.

Molecular Properties

• Compound Name: methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
• PubChem CID: 158338278
• Molecular Formula: C26H34N2O7S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.21
• IUPAC Name: methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate
• SMILES: C.COC(=O)COc1cccc2c1S[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C
• InChI: InChI=1S/C25H30N2O7S.CH4/c1-16(28)34-22-23(17-9-11-18(31-4)12-10-17)35-24-19(27(25(22)30)14-13-26(2)3)7-6-8-20(24)33-15-21(29)32-5;/h6-12,22-23H,13-15H2,1-5H3;1H4/t22-,23+;/m1./s1
• InChIKey: GQVUWDLGQVVIBO-RFPXDPOKSA-N
• XLogP: 3.56
• TPSA: 94.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate?

The IUPAC name of methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate (CID 158338278) is methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate.

What is the SMILES notation for methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate?

The canonical SMILES for methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate is C.COC(=O)COc1cccc2c1S[C@@H](c1ccc(OC)cc1)[C@@H](OC(C)=O)C(=O)N2CCN(C)C.

What is the InChIKey of methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate?

The InChIKey is GQVUWDLGQVVIBO-RFPXDPOKSA-N. The full InChI is InChI=1S/C25H30N2O7S.CH4/c1-16(28)34-22-23(17-9-11-18(31-4)12-10-17)35-24-19(27(25(22)30)14-13-26(2)3)7-6-8-20(24)33-15-21(29)32-5;/h6-12,22-23H,13-15H2,1-5H3;1H4/t22-,23+;/m1./s1.

What are the key properties of methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate?

methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate has a molecular weight of 518.63 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl 2-[[(2S,3S)-3-acetyloxy-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl]oxy]acetate is sourced from PubChem (CID 158338278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).