11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C29H21N3OS2 — CID 10624953

IUPAC11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCSc1nc2c(sc3nc(-c4ccc(C)cc4)cc(-c4ccccc4)c32)c(=O)n1-c1ccccc1
InChIInChI=1S/C29H21N3OS2/c1-18-13-15-20(16-14-18)23-17-22(19-9-5-3-6-10-19)24-25-26(35-27(24)30-23)28(33)32(29(31-25)34-2)21-11-7-4-8-12-21/h3-17H,1-2H3
InChIKeyOOCAVEJFWSSSTJ-UHFFFAOYSA-N
MW491.64 g/mol
LogP7.36
Rot. Bonds4

About 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 10624953) has the molecular formula C29H21N3OS2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID10624953
Molecular FormulaC29H21N3OS2
Molecular Weight491.64 g/mol
Exact Mass491.11
IUPAC Name11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCSc1nc2c(sc3nc(-c4ccc(C)cc4)cc(-c4ccccc4)c32)c(=O)n1-c1ccccc1
InChIInChI=1S/C29H21N3OS2/c1-18-13-15-20(16-14-18)23-17-22(19-9-5-3-6-10-19)24-25-26(35-27(24)30-23)28(33)32(29(31-25)34-2)21-11-7-4-8-12-21/h3-17H,1-2H3
InChIKeyOOCAVEJFWSSSTJ-UHFFFAOYSA-N
XLogP7.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

13-methyl-5,11-diphenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 101005680
11-(4-methoxyphenyl)-5-(3-methylphenyl)-13-phenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 10577547
13-(furan-2-yl)-5-(3-methylphenyl)-11-phenyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 23606237
3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748253
ethyl 2-[[13-(4-methoxyphenyl)-6,11-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]sulfanyl]acetate
CID 177256096
3-amino-6-(4-methylphenyl)-N,N,4-triphenylthieno[2,3-b]pyridine-2-carboxamide
CID 3165376
3-(2-methylphenyl)-6-(4-methylphenyl)-5-methylsulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3650168
3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
2-methylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8001799
11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1386217
2-[[5-(4-chlorophenyl)-11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4532158
5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309716

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 10624953) is 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CSc1nc2c(sc3nc(-c4ccc(C)cc4)cc(-c4ccccc4)c32)c(=O)n1-c1ccccc1.
What is the InChIKey of 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is OOCAVEJFWSSSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3OS2/c1-18-13-15-20(16-14-18)23-17-22(19-9-5-3-6-10-19)24-25-26(35-27(24)30-23)28(33)32(29(31-25)34-2)21-11-7-4-8-12-21/h3-17H,1-2H3.
What are the key properties of 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 491.64 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 10624953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).