4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C25H20ClN3OS2 — CID 50769922

IUPAC4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCc1ccc(Cn2c(SCc3cccc(Cl)c3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C25H20ClN3OS2/c1-2-16-8-10-17(11-9-16)14-29-24(30)22-21(20-7-4-12-27-23(20)32-22)28-25(29)31-15-18-5-3-6-19(26)13-18/h3-13H,2,14-15H2,1H3
InChIKeyYHYYPBCICWHRHN-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.56
Rot. Bonds6

About 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 50769922) has the molecular formula C25H20ClN3OS2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-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 Name4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID50769922
Molecular FormulaC25H20ClN3OS2
Molecular Weight478.04 g/mol
Exact Mass477.07
IUPAC Name4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCCc1ccc(Cn2c(SCc3cccc(Cl)c3)nc3c(sc4ncccc43)c2=O)cc1
InChIInChI=1S/C25H20ClN3OS2/c1-2-16-8-10-17(11-9-16)14-29-24(30)22-21(20-7-4-12-27-23(20)32-22)28-25(29)31-15-18-5-3-6-19(26)13-18/h3-13H,2,14-15H2,1H3
InChIKeyYHYYPBCICWHRHN-UHFFFAOYSA-N
XLogP6.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one 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

5-benzyl-4-[(3-chlorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770144
5-[(4-ethylphenyl)methyl]-4-[(3-methylphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769953
4-[(3-fluorophenyl)methylsulfanyl]-5-[(4-propan-2-ylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770241
4-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-2-phenylpropyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 94071501
4-benzylsulfanyl-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770447
4-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50743420
5-[(4-fluorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770148
2-[(3-chlorophenyl)methylsulfanyl]-3-(pyridin-3-ylmethyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 3530682
5-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769887
5-benzyl-4-[(2-chloro-4-fluorophenyl)methylsulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769885
4-[(2-chlorophenyl)methylsulfanyl]-5-[(4-methylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50769900
4-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 50770122

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-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 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 50769922) is 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-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 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-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 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CCc1ccc(Cn2c(SCc3cccc(Cl)c3)nc3c(sc4ncccc43)c2=O)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-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 YHYYPBCICWHRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3OS2/c1-2-16-8-10-17(11-9-16)14-29-24(30)22-21(20-7-4-12-27-23(20)32-22)28-25(29)31-15-18-5-3-6-19(26)13-18/h3-13H,2,14-15H2,1H3.
What are the key properties of 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-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 478.04 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylsulfanyl]-5-[(4-ethylphenyl)methyl]-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 50769922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).