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

C20H18IN3O4S — CID 162658069

IUPAC5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CC(=O)N1CCc2c(sc3nc(-c4cc(I)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C20H18IN3O4S/c1-4-15(25)24-6-5-11-14(9-24)29-20-16(11)19(26)22-18(23-20)10-7-12(21)17(28-3)13(8-10)27-2/h4,7-8H,1,5-6,9H2,2-3H3,(H,22,23,26)
InChIKeyPIXQYCDDECITFZ-UHFFFAOYSA-N
MW523.35 g/mol
LogP3.34
Rot. Bonds4

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

5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 162658069) has the molecular formula C20H18IN3O4S and a molecular weight of 523.35 g/mol. Its IUPAC name is 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID162658069
Molecular FormulaC20H18IN3O4S
Molecular Weight523.35 g/mol
Exact Mass523.01
IUPAC Name5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC=CC(=O)N1CCc2c(sc3nc(-c4cc(I)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C20H18IN3O4S/c1-4-15(25)24-6-5-11-14(9-24)29-20-16(11)19(26)22-18(23-20)10-7-12(21)17(28-3)13(8-10)27-2/h4,7-8H,1,5-6,9H2,2-3H3,(H,22,23,26)
InChIKeyPIXQYCDDECITFZ-UHFFFAOYSA-N
XLogP3.34
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 162658069) is 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-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 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CC(=O)N1CCc2c(sc3nc(-c4cc(I)c(OC)c(OC)c4)[nH]c(=O)c23)C1.
What is the InChIKey of 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is PIXQYCDDECITFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN3O4S/c1-4-15(25)24-6-5-11-14(9-24)29-20-16(11)19(26)22-18(23-20)10-7-12(21)17(28-3)13(8-10)27-2/h4,7-8H,1,5-6,9H2,2-3H3,(H,22,23,26).
What are the key properties of 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-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 523.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-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 162658069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).