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

C25H20N2OS — CID 127040596

IUPAC9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1cccs1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=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
InChIKeyNXTJGYQPBUGANW-UHFFFAOYSA-N
MW396.52 g/mol
LogP6.20
Rot. Bonds2

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 Name9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
PubChem CID127040596
Molecular FormulaC25H20N2OS
Molecular Weight396.52 g/mol
Exact Mass396.13
IUPAC Name9-ethyl-6,6-dimethyl-11-oxo-8-thiophen-2-yl-5H-benzo[b]carbazole-3-carbonitrile
SMILESCCc1cc2c(cc1-c1cccs1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIInChI=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
InChIKeyNXTJGYQPBUGANW-UHFFFAOYSA-N
XLogP6.20
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).