ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

About ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 40874487) has the molecular formula C18H17BrClN3O4S and a molecular weight of 486.78 g/mol. Its IUPAC name is ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Name	ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID	40874487
Molecular Formula	C18H17BrClN3O4S
Molecular Weight	486.78 g/mol
Exact Mass	484.98
IUPAC Name	ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILES	CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1
InChI	InChI=1S/C18H17BrClN3O4S/c1-2-27-18(26)23-4-3-9-12(7-23)28-17-13(9)16(25)21-15(22-17)10-5-8(20)6-11(19)14(10)24/h5-6,15,22,24H,2-4,7H2,1H3,(H,21,25)/t15-/m1/s1
InChIKey	JQYFJKIZPOJAPT-OAHLLOKOSA-N
XLogP	4.24
TPSA	90.90 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	2
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.78
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The IUPAC name of ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 40874487) is ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The canonical SMILES for ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Cl)cc(Br)c2O)N3)C1.

What is the InChIKey of ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

The InChIKey is JQYFJKIZPOJAPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17BrClN3O4S/c1-2-27-18(26)23-4-3-9-12(7-23)28-17-13(9)16(25)21-15(22-17)10-5-8(20)6-11(19)14(10)24/h5-6,15,22,24H,2-4,7H2,1H3,(H,21,25)/t15-/m1/s1.

What are the key properties of ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?

ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 486.78 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(3-bromo-5-chloro-2-hydroxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 40874487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).