3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C23H18N4O2S — CID 46928853

IUPAC3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCSc1cccc(-c2[nH]nc3ncc4c(c23)C(=O)N(CCc2ccccc2)C4=O)c1
InChIInChI=1S/C23H18N4O2S/c1-30-16-9-5-8-15(12-16)20-19-18-17(13-24-21(19)26-25-20)22(28)27(23(18)29)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,24,25,26)
InChIKeyLCPVIWZUEVAQHN-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.19
Rot. Bonds5

About 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 46928853) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID46928853
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCSc1cccc(-c2[nH]nc3ncc4c(c23)C(=O)N(CCc2ccccc2)C4=O)c1
InChIInChI=1S/C23H18N4O2S/c1-30-16-9-5-8-15(12-16)20-19-18-17(13-24-21(19)26-25-20)22(28)27(23(18)29)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,24,25,26)
InChIKeyLCPVIWZUEVAQHN-UHFFFAOYSA-N
XLogP4.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-(2-phenylethyl)-3-thiophen-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 59507227
3-(4-methylnaphthalen-1-yl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 59507105
3,5-dimethyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508170
11-(4-methylphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66507018
11-(2,4-dimethoxyphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506989
4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855312
11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506961
3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4896110
11-(2-methoxyphenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506712
2-bromoethylbenzene;3-bromo-5-[(4-methoxyphenyl)methyl]-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-bromo-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione;5-[(4-methoxyphenyl)methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;phenylboronic acid;11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione;3-phenyl-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 158470641
11-[2-(4-methylphenyl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 59507140
7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 138602883

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 46928853) is 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is CSc1cccc(-c2[nH]nc3ncc4c(c23)C(=O)N(CCc2ccccc2)C4=O)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is LCPVIWZUEVAQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-30-16-9-5-8-15(12-16)20-19-18-17(13-24-21(19)26-25-20)22(28)27(23(18)29)11-10-14-6-3-2-4-7-14/h2-9,12-13H,10-11H2,1H3,(H,24,25,26).
What are the key properties of 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 414.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-11-(2-phenylethyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 46928853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).