(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C33H31N3O3S — CID 98207931

About (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 98207931) has the molecular formula C33H31N3O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

• Compound Name: (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
• PubChem CID: 98207931
• Molecular Formula: C33H31N3O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.21
• IUPAC Name: (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
• SMILES: Cc1ccc(C)c(CN2C(=O)c3ccccc3[S@](=O)c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc32)c1
• InChI: InChI=1S/C33H31N3O3S/c1-23-12-13-24(2)26(20-23)22-36-29-21-25(14-15-31(29)40(39)30-11-7-6-10-28(30)33(36)38)32(37)35-18-16-34(17-19-35)27-8-4-3-5-9-27/h3-15,20-21H,16-19,22H2,1-2H3/t40-/m0/s1
• InChIKey: UMFLNAWOKSGLGN-FAIXQHPJSA-N
• XLogP: 5.59
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?

The IUPAC name of (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 98207931) is (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

What is the SMILES notation for (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?

The canonical SMILES for (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is Cc1ccc(C)c(CN2C(=O)c3ccccc3[S@](=O)c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc32)c1.

What is the InChIKey of (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?

The InChIKey is UMFLNAWOKSGLGN-FAIXQHPJSA-N. The full InChI is InChI=1S/C33H31N3O3S/c1-23-12-13-24(2)26(20-23)22-36-29-21-25(14-15-31(29)40(39)30-11-7-6-10-28(30)33(36)38)32(37)35-18-16-34(17-19-35)27-8-4-3-5-9-27/h3-15,20-21H,16-19,22H2,1-2H3/t40-/m0/s1.

What are the key properties of (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?

(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 549.70 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 98207931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).