(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H20IN3O3S — CID 1418711

IUPAC(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1O
InChIInChI=1S/C18H20IN3O3S/c1-3-25-12-7-9(6-11(19)15(12)23)16-20-17(24)14-10-4-5-22(2)8-13(10)26-18(14)21-16/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeyIQHOMKCWHTWDFO-MRXNPFEDSA-N
MW485.35 g/mol
LogP3.30
Rot. Bonds3

About (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 1418711) has the molecular formula C18H20IN3O3S and a molecular weight of 485.35 g/mol. Its IUPAC name is (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID1418711
Molecular FormulaC18H20IN3O3S
Molecular Weight485.35 g/mol
Exact Mass485.03
IUPAC Name(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1O
InChIInChI=1S/C18H20IN3O3S/c1-3-25-12-7-9(6-11(19)15(12)23)16-20-17(24)14-10-4-5-22(2)8-13(10)26-18(14)21-16/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24)/t16-/m1/s1
InChIKeyIQHOMKCWHTWDFO-MRXNPFEDSA-N
XLogP3.30
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 1418711) is (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-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 (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc(I)c1O.
What is the InChIKey of (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is IQHOMKCWHTWDFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20IN3O3S/c1-3-25-12-7-9(6-11(19)15(12)23)16-20-17(24)14-10-4-5-22(2)8-13(10)26-18(14)21-16/h6-7,16,21,23H,3-5,8H2,1-2H3,(H,20,24)/t16-/m1/s1.
What are the key properties of (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
(5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 485.35 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-ethoxy-4-hydroxy-5-iodophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 1418711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).