1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine

C22H13F3N2S — CID 155760256

IUPAC1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
SMILESCc1nnc(-c2cc3ccccc3s2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C22H13F3N2S/c1-12-19-16(10-13-6-2-4-8-15(13)20(19)22(23,24)25)21(27-26-12)18-11-14-7-3-5-9-17(14)28-18/h2-11H,1H3
InChIKeyQFWZLOSDNVQFGI-UHFFFAOYSA-N
MW394.42 g/mol
LogP6.99
Rot. Bonds1

About 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine

1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine (PubChem CID 155760256) has the molecular formula C22H13F3N2S and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
PubChem CID155760256
Molecular FormulaC22H13F3N2S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
SMILESCc1nnc(-c2cc3ccccc3s2)c2cc3ccccc3c(C(F)(F)F)c12
InChIInChI=1S/C22H13F3N2S/c1-12-19-16(10-13-6-2-4-8-15(13)20(19)22(23,24)25)21(27-26-12)18-11-14-7-3-5-9-17(14)28-18/h2-11H,1H3
InChIKeyQFWZLOSDNVQFGI-UHFFFAOYSA-N
XLogP6.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
CID 155760230
4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
CID 155760302
1-(4-tert-butylnaphthalen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760281
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 157318003
1-(5-tert-butylbenzo[f][1]benzothiol-7-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 163446084
3-(1-benzothiophen-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine
CID 158929789
1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
CID 156629434
1-(1-benzothiophen-2-yl)-4-propan-2-ylbenzo[g]phthalazine
CID 155760279
1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline
CID 156629457
2-(1-benzothiophen-2-yl)-4-methylquinoline
CID 71817881
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
2-[13-(1-benzothiophen-2-yl)pentacen-6-yl]-1-benzothiophene
CID 86041165

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The IUPAC name of 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine (CID 155760256) is 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine is Cc1nnc(-c2cc3ccccc3s2)c2cc3ccccc3c(C(F)(F)F)c12.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
The InChIKey is QFWZLOSDNVQFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2S/c1-12-19-16(10-13-6-2-4-8-15(13)20(19)22(23,24)25)21(27-26-12)18-11-14-7-3-5-9-17(14)28-18/h2-11H,1H3.
What are the key properties of 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine?
1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine has a molecular weight of 394.42 g/mol, XLogP of 6.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-4-methyl-5-(trifluoromethyl)benzo[g]phthalazine is sourced from PubChem (CID 155760256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).