9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

C28H33N5OS — CID 134375881

About 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile

9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 134375881) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 134375881
• Molecular Formula: C28H33N5OS
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.24
• IUPAC Name: 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CC(C)N1CCN(c2cc3c(cc2SN(C)C)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1
• InChI: InChI=1S/C28H33N5OS/c1-17(2)32-9-11-33(12-10-32)23-15-21-20(14-24(23)35-31(5)6)26(34)25-19-8-7-18(16-29)13-22(19)30-27(25)28(21,3)4/h7-8,13-15,17,30H,9-12H2,1-6H3
• InChIKey: MEOPGVQXEUVIAN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 66.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?

The IUPAC name of 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile (CID 134375881) is 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile.

What is the SMILES notation for 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?

The canonical SMILES for 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is CC(C)N1CCN(c2cc3c(cc2SN(C)C)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1.

What is the InChIKey of 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?

The InChIKey is MEOPGVQXEUVIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-17(2)32-9-11-33(12-10-32)23-15-21-20(14-24(23)35-31(5)6)26(34)25-19-8-7-18(16-29)13-22(19)30-27(25)28(21,3)4/h7-8,13-15,17,30H,9-12H2,1-6H3.

What are the key properties of 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile?

9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 487.67 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(dimethylaminosulfanyl)-6,6-dimethyl-11-oxo-8-(4-propan-2-ylpiperazin-1-yl)-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 134375881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).