5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H19Cl2N3OS — CID 3842472

IUPAC5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc(Cl)c2Cl)N3)C1
InChIInChI=1S/C18H19Cl2N3OS/c1-9(2)23-7-6-10-13(8-23)25-18-14(10)17(24)21-16(22-18)11-4-3-5-12(19)15(11)20/h3-5,9,16,22H,6-8H2,1-2H3,(H,21,24)
InChIKeyANKYQDWEQSGLFR-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.68
Rot. Bonds2

About 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3842472) has the molecular formula C18H19Cl2N3OS and a molecular weight of 396.34 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3842472
Molecular FormulaC18H19Cl2N3OS
Molecular Weight396.34 g/mol
Exact Mass395.06
IUPAC Name5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc(Cl)c2Cl)N3)C1
InChIInChI=1S/C18H19Cl2N3OS/c1-9(2)23-7-6-10-13(8-23)25-18-14(10)17(24)21-16(22-18)11-4-3-5-12(19)15(11)20/h3-5,9,16,22H,6-8H2,1-2H3,(H,21,24)
InChIKeyANKYQDWEQSGLFR-UHFFFAOYSA-N
XLogP4.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3842472) is 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(C)N1CCc2c(sc3c2C(=O)NC(c2cccc(Cl)c2Cl)N3)C1.
What is the InChIKey of 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is ANKYQDWEQSGLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3OS/c1-9(2)23-7-6-10-13(8-23)25-18-14(10)17(24)21-16(22-18)11-4-3-5-12(19)15(11)20/h3-5,9,16,22H,6-8H2,1-2H3,(H,21,24).
What are the key properties of 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 396.34 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3842472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).