7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde

C16H14ClN5OS — CID 175368494

IUPAC7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde
SMILESCSc1ncc2c(n1)N1CCN=C1N(c1ccccc1Cl)C2C=O
InChIInChI=1S/C16H14ClN5OS/c1-24-15-19-8-10-13(9-23)22(12-5-3-2-4-11(12)17)16-18-6-7-21(16)14(10)20-15/h2-5,8-9,13H,6-7H2,1H3
InChIKeyIXXGLVCVURPMKO-UHFFFAOYSA-N
MW359.84 g/mol
LogP2.79
Rot. Bonds3

About 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde

7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde (PubChem CID 175368494) has the molecular formula C16H14ClN5OS and a molecular weight of 359.84 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde.

Molecular Properties

Compound Name7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde
PubChem CID175368494
Molecular FormulaC16H14ClN5OS
Molecular Weight359.84 g/mol
Exact Mass359.06
IUPAC Name7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde
SMILESCSc1ncc2c(n1)N1CCN=C1N(c1ccccc1Cl)C2C=O
InChIInChI=1S/C16H14ClN5OS/c1-24-15-19-8-10-13(9-23)22(12-5-3-2-4-11(12)17)16-18-6-7-21(16)14(10)20-15/h2-5,8-9,13H,6-7H2,1H3
InChIKeyIXXGLVCVURPMKO-UHFFFAOYSA-N
XLogP2.79
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde with MolForge

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Related Compounds

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2-(2-chlorophenyl)-6-methylsulfanyl-1-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 153050631
(5E)-1-(2-chlorophenyl)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344634
1-(2-chlorophenyl)piperidine-4-carbaldehyde
CID 143235350
6-(2,3-dichlorophenyl)-8-methyl-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidine
CID 172701811
2-(2,3-dichlorophenyl)-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
CID 169100534
4-ethyl-1,2-dihydroimidazo[1,2-a]benzimidazole;hydrochloride
CID 13077473
4-(2-chlorophenyl)-2-methylsulfanylpyrimidine
CID 57263424
2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 28905472
5-[4-(2-chlorophenyl)piperazin-1-yl]pyrazin-2-amine
CID 80653011
2-methylsulfanyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168708705

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde?
The IUPAC name of 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde (CID 175368494) is 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde.
What is the SMILES notation for 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde?
The canonical SMILES for 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde is CSc1ncc2c(n1)N1CCN=C1N(c1ccccc1Cl)C2C=O.
What is the InChIKey of 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde?
The InChIKey is IXXGLVCVURPMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5OS/c1-24-15-19-8-10-13(9-23)22(12-5-3-2-4-11(12)17)16-18-6-7-21(16)14(10)20-15/h2-5,8-9,13H,6-7H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde?
7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde has a molecular weight of 359.84 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-12-methylsulfanyl-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraene-8-carbaldehyde is sourced from PubChem (CID 175368494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).