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

C29H21N3O2S2 — CID 10577547

IUPAC11-(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
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c(n2)sc2c(=O)n(-c4cccc(C)c4)c(=S)[nH]c23)cc1
InChIInChI=1S/C29H21N3O2S2/c1-17-7-6-10-20(15-17)32-28(33)26-25(31-29(32)35)24-22(18-8-4-3-5-9-18)16-23(30-27(24)36-26)19-11-13-21(34-2)14-12-19/h3-16H,1-2H3,(H,31,35)
InChIKeyAYIPOXVPWDGYDT-UHFFFAOYSA-N
MW507.64 g/mol
LogP7.31
Rot. Bonds4

About 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

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 (PubChem CID 10577547) has the molecular formula C29H21N3O2S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID10577547
Molecular FormulaC29H21N3O2S2
Molecular Weight507.64 g/mol
Exact Mass507.11
IUPAC Name11-(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
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3c(n2)sc2c(=O)n(-c4cccc(C)c4)c(=S)[nH]c23)cc1
InChIInChI=1S/C29H21N3O2S2/c1-17-7-6-10-20(15-17)32-28(33)26-25(31-29(32)35)24-22(18-8-4-3-5-9-18)16-23(30-27(24)36-26)19-11-13-21(34-2)14-12-19/h3-16H,1-2H3,(H,31,35)
InChIKeyAYIPOXVPWDGYDT-UHFFFAOYSA-N
XLogP7.31
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-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
5,13-diphenyl-4,14-bis(sulfanylidene)-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),11(16)-triene-6,12-dione
CID 15475068
9-methyl-14-(4-phenyl-1,3-thiazol-2-yl)-13-sulfanylidene-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
CID 10671581
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
(4-methylphenyl) 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 132557187
7-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-phenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 100991287
6-(4-methoxyphenyl)-2-methylsulfinyl-4-phenylthieno[2,3-b]pyridin-3-amine
CID 3332648
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cc(-c3ccccc3)c3c(n2)sc2c(=O)n(-c4cccc(C)c4)c(=S)[nH]c23)cc1.
What is the InChIKey of 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?
The InChIKey is AYIPOXVPWDGYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O2S2/c1-17-7-6-10-20(15-17)32-28(33)26-25(31-29(32)35)24-22(18-8-4-3-5-9-18)16-23(30-27(24)36-26)19-11-13-21(34-2)14-12-19/h3-16H,1-2H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 507.64 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10577547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).