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

C18H20ClN3O3S — CID 3562843

IUPAC5-(5-chloro-2-hydroxy-3-methoxyphenyl)-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(c2cc(Cl)cc(OC)c2O)N3)C1
InChIInChI=1S/C18H20ClN3O3S/c1-3-22-5-4-10-13(8-22)26-18-14(10)17(24)20-16(21-18)11-6-9(19)7-12(25-2)15(11)23/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24)
InChIKeyHOZUUFPYKKEUMS-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.35
Rot. Bonds3

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

5-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3562843) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 5-(5-chloro-2-hydroxy-3-methoxyphenyl)-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-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID3562843
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name5-(5-chloro-2-hydroxy-3-methoxyphenyl)-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(c2cc(Cl)cc(OC)c2O)N3)C1
InChIInChI=1S/C18H20ClN3O3S/c1-3-22-5-4-10-13(8-22)26-18-14(10)17(24)20-16(21-18)11-6-9(19)7-12(25-2)15(11)23/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24)
InChIKeyHOZUUFPYKKEUMS-UHFFFAOYSA-N
XLogP3.35
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-hydroxy-3-methoxyphenyl)-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-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3562843) is 5-(5-chloro-2-hydroxy-3-methoxyphenyl)-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-(5-chloro-2-hydroxy-3-methoxyphenyl)-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-(5-chloro-2-hydroxy-3-methoxyphenyl)-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(c2cc(Cl)cc(OC)c2O)N3)C1.
What is the InChIKey of 5-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is HOZUUFPYKKEUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-3-22-5-4-10-13(8-22)26-18-14(10)17(24)20-16(21-18)11-6-9(19)7-12(25-2)15(11)23/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24).
What are the key properties of 5-(5-chloro-2-hydroxy-3-methoxyphenyl)-11-ethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
5-(5-chloro-2-hydroxy-3-methoxyphenyl)-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 393.90 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-hydroxy-3-methoxyphenyl)-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 3562843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).