[(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C24H27ClN2O6S — CID 71312769

About [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 71312769) has the molecular formula C24H27ClN2O6S and a molecular weight of 510.03 g/mol. Its IUPAC name is [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• PubChem CID: 71312769
• Molecular Formula: C24H27ClN2O6S
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.15
• IUPAC Name: [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• SMILES: [2H]C([2H])([2H])N(CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2ccccc21)C(=O)OC(C)Cl
• InChI: InChI=1S/C24H27ClN2O6S/c1-15(25)32-24(30)26(3)13-14-27-19-7-5-6-8-20(19)34-22(21(23(27)29)33-16(2)28)17-9-11-18(31-4)12-10-17/h5-12,15,21-22H,13-14H2,1-4H3/t15?,21-,22+/m1/s1/i3D3
• InChIKey: OBZVVBABXUKRRL-YVJHTGRKSA-N
• XLogP: 4.46
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The IUPAC name of [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 71312769) is [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

What is the SMILES notation for [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The canonical SMILES for [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is [2H]C([2H])([2H])N(CCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Sc2ccccc21)C(=O)OC(C)Cl.

What is the InChIKey of [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The InChIKey is OBZVVBABXUKRRL-YVJHTGRKSA-N. The full InChI is InChI=1S/C24H27ClN2O6S/c1-15(25)32-24(30)26(3)13-14-27-19-7-5-6-8-20(19)34-22(21(23(27)29)33-16(2)28)17-9-11-18(31-4)12-10-17/h5-12,15,21-22H,13-14H2,1-4H3/t15?,21-,22+/m1/s1/i3D3.

What are the key properties of [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

[(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 510.03 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 71312769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).