ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

C20H20IN3O5S — CID 162654420

IUPACethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc(-c4cc(I)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C20H20IN3O5S/c1-4-29-20(26)24-6-5-11-14(9-24)30-19-15(11)18(25)22-17(23-19)10-7-12(21)16(28-3)13(8-10)27-2/h7-8H,4-6,9H2,1-3H3,(H,22,23,25)
InChIKeyHTLSYINUOMNLMX-UHFFFAOYSA-N
MW541.37 g/mol
LogP3.79
Rot. Bonds4

About ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 162654420) has the molecular formula C20H20IN3O5S and a molecular weight of 541.37 g/mol. Its IUPAC name is ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID162654420
Molecular FormulaC20H20IN3O5S
Molecular Weight541.37 g/mol
Exact Mass541.02
IUPAC Nameethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc(-c4cc(I)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C20H20IN3O5S/c1-4-29-20(26)24-6-5-11-14(9-24)30-19-15(11)18(25)22-17(23-19)10-7-12(21)16(28-3)13(8-10)27-2/h7-8H,4-6,9H2,1-3H3,(H,22,23,25)
InChIKeyHTLSYINUOMNLMX-UHFFFAOYSA-N
XLogP3.79
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 1548433
2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 631160
2-[6-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}-5-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]-N,N-diethylacetamide
CID 6615465
11-Benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11648613
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017749
N-{4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutyl}-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetamide
CID 16193075
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 24818003
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 44402938
2-(3-iodo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125742367
5-(3-Iodo-4,5-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 125999179
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
Ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 162650652

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The IUPAC name of ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 162654420) is ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.
What is the SMILES notation for ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The canonical SMILES for ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is CCOC(=O)N1CCc2c(sc3nc(-c4cc(I)c(OC)c(OC)c4)[nH]c(=O)c23)C1.
What is the InChIKey of ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is HTLSYINUOMNLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O5S/c1-4-29-20(26)24-6-5-11-14(9-24)30-19-15(11)18(25)22-17(23-19)10-7-12(21)16(28-3)13(8-10)27-2/h7-8H,4-6,9H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate has a molecular weight of 541.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-iodo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is sourced from PubChem (CID 162654420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).