4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene

C21H18IN5O3S — CID 143192574

IUPAC4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene
SMILESO=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2nn(CCI)cc2-4)cc1
InChIInChI=1S/C21H18IN5O3S/c22-8-9-26-11-16-17(25-26)6-5-15-18-20(23-12-24-21(18)31-19(15)16)30-10-7-13-1-3-14(4-2-13)27(28)29/h1-4,11-12H,5-10H2
InChIKeyLFSZHIOCORWEDV-UHFFFAOYSA-N
MW547.38 g/mol
LogP4.62
Rot. Bonds7

About 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene

4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene (PubChem CID 143192574) has the molecular formula C21H18IN5O3S and a molecular weight of 547.38 g/mol. Its IUPAC name is 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene.

Molecular Properties

Compound Name4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene
PubChem CID143192574
Molecular FormulaC21H18IN5O3S
Molecular Weight547.38 g/mol
Exact Mass547.02
IUPAC Name4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene
SMILESO=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2nn(CCI)cc2-4)cc1
InChIInChI=1S/C21H18IN5O3S/c22-8-9-26-11-16-17(25-26)6-5-15-18-20(23-12-24-21(18)31-19(15)16)30-10-7-13-1-3-14(4-2-13)27(28)29/h1-4,11-12H,5-10H2
InChIKeyLFSZHIOCORWEDV-UHFFFAOYSA-N
XLogP4.62
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene?
The IUPAC name of 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene (CID 143192574) is 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene.
What is the SMILES notation for 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene?
The canonical SMILES for 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene is O=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2nn(CCI)cc2-4)cc1.
What is the InChIKey of 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene?
The InChIKey is LFSZHIOCORWEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN5O3S/c22-8-9-26-11-16-17(25-26)6-5-15-18-20(23-12-24-21(18)31-19(15)16)30-10-7-13-1-3-14(4-2-13)27(28)29/h1-4,11-12H,5-10H2.
What are the key properties of 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene?
4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene has a molecular weight of 547.38 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodoethyl)-11-[2-(4-nitrophenyl)ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaene is sourced from PubChem (CID 143192574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).