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

C17H18ClN3O2S — CID 7282109

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

(5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7282109) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is (5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7282109
• Molecular Formula: C17H18ClN3O2S
• Molecular Weight: 363.87 g/mol
• Exact Mass: 363.08
• IUPAC Name: (5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CCN1CCc2c(sc3c2C(=O)N[C@H](c2cc(Cl)ccc2O)N3)C1
• InChI: InChI=1S/C17H18ClN3O2S/c1-2-21-6-5-10-13(8-21)24-17-14(10)16(23)19-15(20-17)11-7-9(18)3-4-12(11)22/h3-4,7,15,20,22H,2,5-6,8H2,1H3,(H,19,23)/t15-/m0/s1
• InChIKey: UVZRJNYJZNOXHY-HNNXBMFYSA-N
• XLogP: 3.34
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.87
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-chloro-2-hydroxyphenyl)-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 (5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7282109) is (5S)-5-(5-chloro-2-hydroxyphenyl)-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 (5S)-5-(5-chloro-2-hydroxyphenyl)-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 (5S)-5-(5-chloro-2-hydroxyphenyl)-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)N[C@H](c2cc(Cl)ccc2O)N3)C1.

What is the InChIKey of (5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is UVZRJNYJZNOXHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-2-21-6-5-10-13(8-21)24-17-14(10)16(23)19-15(20-17)11-7-9(18)3-4-12(11)22/h3-4,7,15,20,22H,2,5-6,8H2,1H3,(H,19,23)/t15-/m0/s1.

What are the key properties of (5S)-5-(5-chloro-2-hydroxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-5-(5-chloro-2-hydroxyphenyl)-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 363.87 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(5-chloro-2-hydroxyphenyl)-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 7282109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).