11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde

C17H12N2OS — CID 102203141

IUPAC11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde
SMILESCc1nn2c(-c3ccccc3)cc3ccsc3c2c1C=O
InChIInChI=1S/C17H12N2OS/c1-11-14(10-20)16-17-13(7-8-21-17)9-15(19(16)18-11)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWMIHEOUIJQMUKE-UHFFFAOYSA-N
MW292.36 g/mol
LogP4.34
Rot. Bonds2

About 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde

11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde (PubChem CID 102203141) has the molecular formula C17H12N2OS and a molecular weight of 292.36 g/mol. Its IUPAC name is 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde.

Molecular Properties

Compound Name11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde
PubChem CID102203141
Molecular FormulaC17H12N2OS
Molecular Weight292.36 g/mol
Exact Mass292.07
IUPAC Name11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde
SMILESCc1nn2c(-c3ccccc3)cc3ccsc3c2c1C=O
InChIInChI=1S/C17H12N2OS/c1-11-14(10-20)16-17-13(7-8-21-17)9-15(19(16)18-11)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyWMIHEOUIJQMUKE-UHFFFAOYSA-N
XLogP4.34
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde with MolForge

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Related Compounds

2,9-dimethyl-5-phenylpyrazolo[5,1-a]isoquinoline-1-carbaldehyde
CID 102203138
5-(4-chlorophenyl)-2-methylpyrazolo[5,1-a]isoquinoline-1-carbaldehyde
CID 102203143
1-methyl-2-naphthalen-1-yl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297270
7-ethyl-5-phenyl-1-benzothiophene
CID 174295161
methyl (E)-3-(2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enoate
CID 101352935
6-ethyl-5-methyl-1-benzothiophene-7-carbaldehyde
CID 130961943
5-(4-methoxyphenyl)-1,2-dimethylpyrazolo[5,1-a]isoquinoline
CID 122382936
2-(1H-inden-2-yl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297279
azuleno[1,2-b]thiophene
CID 5257479
3-iodo-2,5-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidine
CID 86012669
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-methyl-1,5-diphenylpyrazolo[5,1-a]isoquinoline
CID 167328562
2-(3-bromophenyl)-1-methyl-5-phenylpyrazolo[5,1-a]isoquinoline
CID 90297222

Frequently Asked Questions

What is the IUPAC name of 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde?
The IUPAC name of 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde (CID 102203141) is 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde.
What is the SMILES notation for 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde?
The canonical SMILES for 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde is Cc1nn2c(-c3ccccc3)cc3ccsc3c2c1C=O.
What is the InChIKey of 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde?
The InChIKey is WMIHEOUIJQMUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS/c1-11-14(10-20)16-17-13(7-8-21-17)9-15(19(16)18-11)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde?
11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde has a molecular weight of 292.36 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-8-phenyl-3-thia-9,10-diazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene-12-carbaldehyde is sourced from PubChem (CID 102203141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).