4-butylsulfanyl-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

C21H21N3OS2 — CID 50770595

IUPAC4-butylsulfanyl-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
SMILESCCCCSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C21H21N3OS2/c1-3-4-12-26-21-23-17-16-6-5-11-22-19(16)27-18(17)20(25)24(21)13-15-9-7-14(2)8-10-15/h5-11H,3-4,12-13H2,1-2H3
InChIKeyRKWWGBAVIFOMQE-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.26
Rot. Bonds6

About 4-butylsulfanyl-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

4-butylsulfanyl-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 (PubChem CID 50770595) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 4-butylsulfanyl-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.

Molecular Properties

Compound Name4-butylsulfanyl-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
PubChem CID50770595
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name4-butylsulfanyl-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
SMILESCCCCSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C21H21N3OS2/c1-3-4-12-26-21-23-17-16-6-5-11-22-19(16)27-18(17)20(25)24(21)13-15-9-7-14(2)8-10-15/h5-11H,3-4,12-13H2,1-2H3
InChIKeyRKWWGBAVIFOMQE-UHFFFAOYSA-N
XLogP5.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-butylsulfanyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-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?
The IUPAC name of 4-butylsulfanyl-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 50770595) is 4-butylsulfanyl-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.
What is the SMILES notation for 4-butylsulfanyl-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?
The canonical SMILES for 4-butylsulfanyl-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 is CCCCSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of 4-butylsulfanyl-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?
The InChIKey is RKWWGBAVIFOMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-3-4-12-26-21-23-17-16-6-5-11-22-19(16)27-18(17)20(25)24(21)13-15-9-7-14(2)8-10-15/h5-11H,3-4,12-13H2,1-2H3.
What are the key properties of 4-butylsulfanyl-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?
4-butylsulfanyl-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 has a molecular weight of 395.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-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 is sourced from PubChem (CID 50770595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).