9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile

C25H20N2OS — CID 127040596

About 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile

9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile (PubChem CID 127040596) has the molecular formula C25H20N2OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
• PubChem CID: 127040596
• Molecular Formula: C25H20N2OS
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.13
• IUPAC Name: 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
• SMILES: CCc1cc2c(cc1-c1cccs1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
• InChI: InChI=1S/C25H20N2OS/c1-4-15-11-18-19(12-17(15)21-6-5-9-29-21)25(2,3)24-22(23(18)28)16-8-7-14(13-26)10-20(16)27-24/h5-12,27H,4H2,1-3H3
• InChIKey: NXTJGYQPBUGANW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 56.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?

The IUPAC name of 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile (CID 127040596) is 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile.

What is the SMILES notation for 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?

The canonical SMILES for 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile is CCc1cc2c(cc1-c1cccs1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.

What is the InChIKey of 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?

The InChIKey is NXTJGYQPBUGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2OS/c1-4-15-11-18-19(12-17(15)21-6-5-9-29-21)25(2,3)24-22(23(18)28)16-8-7-14(13-26)10-20(16)27-24/h5-12,27H,4H2,1-3H3.

What are the key properties of 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile?

9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile has a molecular weight of 396.52 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile is sourced from PubChem (CID 127040596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).