4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine

C21H12F2N2S — CID 155760302

IUPAC4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
SMILESCc1nnc(-c2cc3ccccc3s2)c2c(F)c3ccccc3c(F)c12
InChIInChI=1S/C21H12F2N2S/c1-11-17-18(20(23)14-8-4-3-7-13(14)19(17)22)21(25-24-11)16-10-12-6-2-5-9-15(12)26-16/h2-10H,1H3
InChIKeyRCGQIPBYLJARGV-UHFFFAOYSA-N
MW362.40 g/mol
LogP6.25
Rot. Bonds1

About 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine

4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine (PubChem CID 155760302) has the molecular formula C21H12F2N2S and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
PubChem CID155760302
Molecular FormulaC21H12F2N2S
Molecular Weight362.40 g/mol
Exact Mass362.07
IUPAC Name4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine
SMILESCc1nnc(-c2cc3ccccc3s2)c2c(F)c3ccccc3c(F)c12
InChIInChI=1S/C21H12F2N2S/c1-11-17-18(20(23)14-8-4-3-7-13(14)19(17)22)21(25-24-11)16-10-12-6-2-5-9-15(12)26-16/h2-10H,1H3
InChIKeyRCGQIPBYLJARGV-UHFFFAOYSA-N
XLogP6.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[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-methyl-5-(trifluoromethyl)benzo[g]phthalazine
CID 155760256
3-(1-benzothiophen-2-yl)-4,6-dimethyl-7-(trifluoromethyl)pyrazino[2,3-c]pyridazine
CID 158929789
1-(1-benzothiophen-2-yl)-4,5-bis(trifluoromethyl)benzo[g]phthalazine
CID 155760230
1-(1-benzothiophen-2-yl)-4-(trideuteriomethyl)pyridazino[4,5-b]quinoxaline
CID 156629457
2-(1-benzothiophen-2-yl)-4-methylquinoline
CID 71817881
1-(1-benzothiophen-2-yl)-4-propan-2-ylbenzo[g]phthalazine
CID 155760279
2-(2,6-dimethylphenyl)-1-benzothiophene
CID 641356
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
1-(1-benzothiophen-2-yl)-4-(trifluoromethyl)pyridazino[4,5-b]quinoxaline
CID 156629434
1-(1-benzothiophen-2-yl)-4-[2-methyl-3,4,6-tris(trifluoromethyl)phenoxy]benzo[g]phthalazine
CID 157318003
3-(1-benzothiophen-2-yl)-4-methyl-1,2-oxazol-5-amine
CID 61406979
2-(1-benzothiophen-2-yl)-5-methyl-1,3,4-oxadiazole
CID 158204466

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine (CID 155760302) is 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine is Cc1nnc(-c2cc3ccccc3s2)c2c(F)c3ccccc3c(F)c12.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine?
The InChIKey is RCGQIPBYLJARGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2S/c1-11-17-18(20(23)14-8-4-3-7-13(14)19(17)22)21(25-24-11)16-10-12-6-2-5-9-15(12)26-16/h2-10H,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine?
4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine has a molecular weight of 362.40 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-5,10-difluoro-1-methylbenzo[g]phthalazine is sourced from PubChem (CID 155760302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).