11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C25H22ClN3O2S2 — CID 50799801

IUPAC11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4C)c(=O)c23)C1
InChIInChI=1S/C25H22ClN3O2S2/c1-15-5-3-4-6-20(15)29-24(31)22-19-11-12-28(16(2)30)13-21(19)33-23(22)27-25(29)32-14-17-7-9-18(26)10-8-17/h3-10H,11-14H2,1-2H3
InChIKeyQMNZLWZOHVRUNE-UHFFFAOYSA-N
MW496.06 g/mol
LogP5.61
Rot. Bonds4

About 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 50799801) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID50799801
Molecular FormulaC25H22ClN3O2S2
Molecular Weight496.06 g/mol
Exact Mass495.08
IUPAC Name11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(=O)N1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4C)c(=O)c23)C1
InChIInChI=1S/C25H22ClN3O2S2/c1-15-5-3-4-6-20(15)29-24(31)22-19-11-12-28(16(2)30)13-21(19)33-23(22)27-25(29)32-14-17-7-9-18(26)10-8-17/h3-10H,11-14H2,1-2H3
InChIKeyQMNZLWZOHVRUNE-UHFFFAOYSA-N
XLogP5.61
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

11-acetyl-4-(2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424129
11-acetyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50799825
11-acetyl-5-benzylsulfanyl-4-(3-chloro-4-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424164
2-[[11-acetyl-4-(2-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50799655
2-[[11-acetyl-4-(2-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 50799679
11-acetyl-4-phenyl-5-(pyridin-3-ylmethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22423990
5-[(4-tert-butylphenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 4536315
11-acetyl-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424154
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
methyl 4-[[3-(2-fluorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 4014384
11-acetyl-5-[(3-methylphenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22424153

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 50799801) is 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(=O)N1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccccc4C)c(=O)c23)C1.
What is the InChIKey of 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QMNZLWZOHVRUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/c1-15-5-3-4-6-20(15)29-24(31)22-19-11-12-28(16(2)30)13-21(19)33-23(22)27-25(29)32-14-17-7-9-18(26)10-8-17/h3-10H,11-14H2,1-2H3.
What are the key properties of 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 496.06 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-[(4-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 50799801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).