6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole

C16H12ClF2N3O2S — CID 126574535

IUPAC6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCSc1ccc(Cl)nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C16H12ClF2N3O2S/c1-3-25-12-4-5-13(17)21-14(12)15-20-8-6-10-11(7-9(8)22(15)2)24-16(18,19)23-10/h4-7H,3H2,1-2H3
InChIKeyPJGSTZTXIOQYJR-UHFFFAOYSA-N
MW383.81 g/mol
LogP4.72
Rot. Bonds3

About 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole

6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole (PubChem CID 126574535) has the molecular formula C16H12ClF2N3O2S and a molecular weight of 383.81 g/mol. Its IUPAC name is 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole.

Molecular Properties

Compound Name6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
PubChem CID126574535
Molecular FormulaC16H12ClF2N3O2S
Molecular Weight383.81 g/mol
Exact Mass383.03
IUPAC Name6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
SMILESCCSc1ccc(Cl)nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3
InChIInChI=1S/C16H12ClF2N3O2S/c1-3-25-12-4-5-13(17)21-14(12)15-20-8-6-10-11(7-9(8)22(15)2)24-16(18,19)23-10/h4-7H,3H2,1-2H3
InChIKeyPJGSTZTXIOQYJR-UHFFFAOYSA-N
XLogP4.72
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole 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

2-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-4-iodo-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 135289905
6-ethyl-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
CID 145257578
6-(3-ethylsulfonylimidazo[1,2-a]pyridin-2-yl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole
CID 122608310
2-[6-(3,5-dichloro-4-fluorophenyl)-3-ethylsulfanyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430886
2-[3,6-bis(ethylsulfanyl)-2-pyridinyl]-1-methyl-5-(trifluoromethylsulfanyl)benzimidazole
CID 118616189
1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 168853832
2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
CID 166928885
2-[5-ethylsulfinyl-2-[3-(1-fluorocyclopropyl)phenyl]-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
CID 166928442
5-ethylsulfanyl-2-iodo-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]pyridin-3-ol
CID 147995964
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethylsulfanyl)imidazo[4,5-c]pyridine
CID 138497914
N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide
CID 162598679
2-(5-cyclopropyl-2-ethylsulfanylphenyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 122430797

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The IUPAC name of 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole (CID 126574535) is 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole.
What is the SMILES notation for 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The canonical SMILES for 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole is CCSc1ccc(Cl)nc1-c1nc2cc3c(cc2n1C)OC(F)(F)O3.
What is the InChIKey of 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
The InChIKey is PJGSTZTXIOQYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O2S/c1-3-25-12-4-5-13(17)21-14(12)15-20-8-6-10-11(7-9(8)22(15)2)24-16(18,19)23-10/h4-7H,3H2,1-2H3.
What are the key properties of 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole?
6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole has a molecular weight of 383.81 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-ethylsulfanyl-2-pyridinyl)-2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazole is sourced from PubChem (CID 126574535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).