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

C17H18ClN3OS — CID 3297489

IUPAC5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2ccc(Cl)cc2)N3)C1
InChIInChI=1S/C17H18ClN3OS/c1-2-21-8-7-12-13(9-21)23-17-14(12)16(22)19-15(20-17)10-3-5-11(18)6-4-10/h3-6,15,20H,2,7-9H2,1H3,(H,19,22)
InChIKeyKHYZJXLSWMHELY-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.63
Rot. Bonds2

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

5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3297489) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3297489
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCN1CCc2c(sc3c2C(=O)NC(c2ccc(Cl)cc2)N3)C1
InChIInChI=1S/C17H18ClN3OS/c1-2-21-8-7-12-13(9-21)23-17-14(12)16(22)19-15(20-17)10-3-5-11(18)6-4-10/h3-6,15,20H,2,7-9H2,1H3,(H,19,22)
InChIKeyKHYZJXLSWMHELY-UHFFFAOYSA-N
XLogP3.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3297489) is 5-(4-chlorophenyl)-11-ethyl-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-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCN1CCc2c(sc3c2C(=O)NC(c2ccc(Cl)cc2)N3)C1.
What is the InChIKey of 5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is KHYZJXLSWMHELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-2-21-8-7-12-13(9-21)23-17-14(12)16(22)19-15(20-17)10-3-5-11(18)6-4-10/h3-6,15,20H,2,7-9H2,1H3,(H,19,22).
What are the key properties of 5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 347.87 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 3297489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).