[8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

C38H39Cl2N3O4S — CID 19375550

About [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

[8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (PubChem CID 19375550) has the molecular formula C38H39Cl2N3O4S and a molecular weight of 704.72 g/mol. Its IUPAC name is [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

Molecular Properties

• Compound Name: [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• PubChem CID: 19375550
• Molecular Formula: C38H39Cl2N3O4S
• Molecular Weight: 704.72 g/mol
• Exact Mass: 703.20
• IUPAC Name: [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
• SMILES: COc1ccc(C2Sc3cc(Cl)ccc3N(CCCN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)C(=O)C2OC(C)=O)cc1
• InChI: InChI=1S/C38H39Cl2N3O4S/c1-26(44)47-36-37(29-11-16-32(46-2)17-12-29)48-34-25-31(40)15-18-33(34)43(38(36)45)20-6-19-41-21-23-42(24-22-41)35(27-7-4-3-5-8-27)28-9-13-30(39)14-10-28/h3-5,7-18,25,35-37H,6,19-24H2,1-2H3
• InChIKey: GRZWSEBEPYRAGL-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.72
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The IUPAC name of [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate (CID 19375550) is [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate.

What is the SMILES notation for [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The canonical SMILES for [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is COc1ccc(C2Sc3cc(Cl)ccc3N(CCCN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)C(=O)C2OC(C)=O)cc1.

What is the InChIKey of [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

The InChIKey is GRZWSEBEPYRAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Cl2N3O4S/c1-26(44)47-36-37(29-11-16-32(46-2)17-12-29)48-34-25-31(40)15-18-33(34)43(38(36)45)20-6-19-41-21-23-42(24-22-41)35(27-7-4-3-5-8-27)28-9-13-30(39)14-10-28/h3-5,7-18,25,35-37H,6,19-24H2,1-2H3.

What are the key properties of [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate?

[8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate has a molecular weight of 704.72 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate is sourced from PubChem (CID 19375550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).