5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline

C21H20N4O2S — CID 139840431

IUPAC5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline
SMILESCCCCCc1nc2c(Sc3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C21H20N4O2S/c1-2-3-4-8-19-23-16-9-10-17(25(26)27)21(20(16)24-19)28-18-7-5-6-14-13-22-12-11-15(14)18/h5-7,9-13H,2-4,8H2,1H3,(H,23,24)
InChIKeyKPAUFOHDEJPDGB-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.90
Rot. Bonds7

About 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline

5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline (PubChem CID 139840431) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline.

Molecular Properties

Compound Name5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline
PubChem CID139840431
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline
SMILESCCCCCc1nc2c(Sc3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C21H20N4O2S/c1-2-3-4-8-19-23-16-9-10-17(25(26)27)21(20(16)24-19)28-18-7-5-6-14-13-22-12-11-15(14)18/h5-7,9-13H,2-4,8H2,1H3,(H,23,24)
InChIKeyKPAUFOHDEJPDGB-UHFFFAOYSA-N
XLogP5.90
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
CID 139840426
5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
CID 139840433
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
2-undecyl-1H-benzimidazol-4-amine
CID 65427678
4,5-dimethyl-2-octyl-1H-benzimidazole
CID 54123054
2-[(Z)-heptadec-8-enyl]-6-nitro-1H-benzimidazole
CID 42604377
2-nitro-1-(2-nitronaphthalen-1-yl)sulfanylnaphthalene
CID 172732341
2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
CID 130053119
1-nitro-2-propan-2-yl-3-tridecylbenzene
CID 154364916
2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole
CID 158251735
2-pentyl-4-(1-phenylpropyl)-1H-benzimidazole
CID 155676737
2-butyl-4-chloro-1H-imidazo[4,5-c]pyridine
CID 76850733

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline?
The IUPAC name of 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline (CID 139840431) is 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline.
What is the SMILES notation for 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline?
The canonical SMILES for 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline is CCCCCc1nc2c(Sc3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline?
The InChIKey is KPAUFOHDEJPDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-3-4-8-19-23-16-9-10-17(25(26)27)21(20(16)24-19)28-18-7-5-6-14-13-22-12-11-15(14)18/h5-7,9-13H,2-4,8H2,1H3,(H,23,24).
What are the key properties of 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline?
5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline has a molecular weight of 392.48 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitro-2-pentyl-1H-benzimidazol-4-yl)sulfanyl]isoquinoline is sourced from PubChem (CID 139840431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).