11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C19H18IN3O4S — CID 162647655

IUPAC11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C(C)=O)C4)cc(I)c1OC
InChIInChI=1S/C19H18IN3O4S/c1-9(24)23-5-4-11-14(8-23)28-19-15(11)18(25)21-17(22-19)10-6-12(20)16(27-3)13(7-10)26-2/h6-7H,4-5,8H2,1-3H3,(H,21,22,25)
InChIKeyIYIBSROLBVWXMF-UHFFFAOYSA-N
MW511.34 g/mol
LogP3.18
Rot. Bonds3

About 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 162647655) has the molecular formula C19H18IN3O4S and a molecular weight of 511.34 g/mol. Its IUPAC name is 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID162647655
Molecular FormulaC19H18IN3O4S
Molecular Weight511.34 g/mol
Exact Mass511.01
IUPAC Name11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCOc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C(C)=O)C4)cc(I)c1OC
InChIInChI=1S/C19H18IN3O4S/c1-9(24)23-5-4-11-14(8-23)28-19-15(11)18(25)21-17(22-19)10-6-12(20)16(27-3)13(7-10)26-2/h6-7H,4-5,8H2,1-3H3,(H,21,22,25)
InChIKeyIYIBSROLBVWXMF-UHFFFAOYSA-N
XLogP3.18
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 162647655) is 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C(C)=O)C4)cc(I)c1OC.
What is the InChIKey of 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is IYIBSROLBVWXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O4S/c1-9(24)23-5-4-11-14(8-23)28-19-15(11)18(25)21-17(22-19)10-6-12(20)16(27-3)13(7-10)26-2/h6-7H,4-5,8H2,1-3H3,(H,21,22,25).
What are the key properties of 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 511.34 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 162647655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).