2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole

C17H16N4O2S — CID 121421577

IUPAC2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole
SMILESCOc1ccnc(CSc2nc3cc4c(cc3[nH]2)CC=N4)c1OC
InChIInChI=1S/C17H16N4O2S/c1-22-15-4-6-19-14(16(15)23-2)9-24-17-20-12-7-10-3-5-18-11(10)8-13(12)21-17/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyINHJCJYHZMIIRB-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.53
Rot. Bonds5

About 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole

2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole (PubChem CID 121421577) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole
PubChem CID121421577
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole
SMILESCOc1ccnc(CSc2nc3cc4c(cc3[nH]2)CC=N4)c1OC
InChIInChI=1S/C17H16N4O2S/c1-22-15-4-6-19-14(16(15)23-2)9-24-17-20-12-7-10-3-5-18-11(10)8-13(12)21-17/h4-8H,3,9H2,1-2H3,(H,20,21)
InChIKeyINHJCJYHZMIIRB-UHFFFAOYSA-N
XLogP3.53
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole?
The IUPAC name of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole (CID 121421577) is 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole.
What is the SMILES notation for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole?
The canonical SMILES for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole is COc1ccnc(CSc2nc3cc4c(cc3[nH]2)CC=N4)c1OC.
What is the InChIKey of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole?
The InChIKey is INHJCJYHZMIIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-22-15-4-6-19-14(16(15)23-2)9-24-17-20-12-7-10-3-5-18-11(10)8-13(12)21-17/h4-8H,3,9H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole?
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole has a molecular weight of 340.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-1,7-dihydropyrrolo[2,3-f]benzimidazole is sourced from PubChem (CID 121421577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).