9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde

C18H17N3O2S — CID 59669275

IUPAC9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde
SMILESO=Cc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N3O2S/c22-11-12-9-10-19-17-13(12)5-1-4-8-16(17)24(23)18-20-14-6-2-3-7-15(14)21-18/h2-3,6-7,9-11,16H,1,4-5,8H2,(H,20,21)
InChIKeyPEVSBKQOFWAPSR-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.35
Rot. Bonds3

About 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde

9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde (PubChem CID 59669275) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde
PubChem CID59669275
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde
SMILESO=Cc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H17N3O2S/c22-11-12-9-10-19-17-13(12)5-1-4-8-16(17)24(23)18-20-14-6-2-3-7-15(14)21-18/h2-3,6-7,9-11,16H,1,4-5,8H2,(H,20,21)
InChIKeyPEVSBKQOFWAPSR-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde with MolForge

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Related Compounds

N-cyclohexyl-1H-benzimidazole-2-sulfinamide
CID 156779597
2-pyrrolidin-3-ylsulfinyl-1H-benzimidazole;hydrochloride
CID 71646008
[2-[(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)sulfinyl]benzimidazol-1-yl]methanol
CID 11793589
1H-benzimidazole-2-sulfinate
CID 23000784
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1H-benzimidazole
CID 97166285
1H-benzimidazol-2-ylsulfinyl(pyridin-2-yl)methanol
CID 90177935
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[2-(oxan-2-yl)ethyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 155486146
N-[2-[[2-(1H-benzimidazol-2-ylsulfinylmethyl)-3-methyl-4-pyridinyl]oxy]ethyl]-N-benzylcyclopentanamine
CID 139607195
N-cyclooctyl-1H-benzimidazol-2-amine
CID 46784683
3-methyl-5-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfinyl]-5,6,7,8-tetrahydroquinoline
CID 14155574
N-(1H-benzimidazol-2-ylmethyl)cyclobutanamine
CID 78991541
2-[2-(4-methyl-2-pyridinyl)phenyl]sulfinyl-1H-benzimidazole
CID 15059490

Frequently Asked Questions

What is the IUPAC name of 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde?
The IUPAC name of 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde (CID 59669275) is 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde.
What is the SMILES notation for 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde?
The canonical SMILES for 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde is O=Cc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde?
The InChIKey is PEVSBKQOFWAPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-11-12-9-10-19-17-13(12)5-1-4-8-16(17)24(23)18-20-14-6-2-3-7-15(14)21-18/h2-3,6-7,9-11,16H,1,4-5,8H2,(H,20,21).
What are the key properties of 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde?
9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde has a molecular weight of 339.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-benzimidazol-2-ylsulfinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carbaldehyde is sourced from PubChem (CID 59669275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).