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

C19H18ClN3O2S2 — CID 15988191

IUPAC11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3
InChIInChI=1S/C19H18ClN3O2S2/c1-10-4-5-12(8-14(10)20)23-18(25)16-13-6-7-22(11(2)24)9-15(13)27-17(16)21-19(23)26-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQLVOOKBYAXHEKE-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.04
Rot. Bonds2

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

11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 15988191) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-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-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID15988191
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3
InChIInChI=1S/C19H18ClN3O2S2/c1-10-4-5-12(8-14(10)20)23-18(25)16-13-6-7-22(11(2)24)9-15(13)27-17(16)21-19(23)26-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQLVOOKBYAXHEKE-UHFFFAOYSA-N
XLogP4.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-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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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-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-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 15988191) is 11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-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-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-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-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3.
What is the InChIKey of 11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QLVOOKBYAXHEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c1-10-4-5-12(8-14(10)20)23-18(25)16-13-6-7-22(11(2)24)9-15(13)27-17(16)21-19(23)26-3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-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 419.96 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-4-(3-chloro-4-methylphenyl)-5-methylsulfanyl-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 15988191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).