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

C27H31N5O2S — CID 134375421

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

9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 134375421) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 134375421
• Molecular Formula: C27H31N5O2S
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.22
• IUPAC Name: 9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CN(C)Sc1cc2c(cc1N1CCN(CCO)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C27H31N5O2S/c1-27(2)20-15-22(32-9-7-31(8-10-32)11-12-33)23(35-30(3)4)14-19(20)25(34)24-18-6-5-17(16-28)13-21(18)29-26(24)27/h5-6,13-15,29,33H,7-12H2,1-4H3
• InChIKey: BEDYRDRGBRMGAY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 86.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile?

The IUPAC name of 9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (CID 134375421) is 9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is CN(C)Sc1cc2c(cc1N1CCN(CCO)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.

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

The InChIKey is BEDYRDRGBRMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-27(2)20-15-22(32-9-7-31(8-10-32)11-12-33)23(35-30(3)4)14-19(20)25(34)24-18-6-5-17(16-28)13-21(18)29-26(24)27/h5-6,13-15,29,33H,7-12H2,1-4H3.

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

9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 489.65 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(dimethylaminosulfanyl)-8-[4-(2-hydroxyethyl)piperazin-1-yl]-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 134375421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).