2-[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-hexaen-4-yl]ethanol

C21H19N5O4S — CID 58346607

IUPAC2-[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-hexaen-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2nn(CCO)cc2-4)cc1
InChIInChI=1S/C21H19N5O4S/c27-9-8-25-11-16-17(24-25)6-5-15-18-20(22-12-23-21(18)31-19(15)16)30-10-7-13-1-3-14(4-2-13)26(28)29/h1-4,11-12,27H,5-10H2
InChIKeyRCCVXLVJVKKYPU-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.18
Rot. Bonds7

About 2-[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-hexaen-4-yl]ethanol

2-[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-hexaen-4-yl]ethanol (PubChem CID 58346607) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-[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-hexaen-4-yl]ethanol.

Molecular Properties

Compound Name2-[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-hexaen-4-yl]ethanol
PubChem CID58346607
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name2-[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-hexaen-4-yl]ethanol
SMILESO=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2nn(CCO)cc2-4)cc1
InChIInChI=1S/C21H19N5O4S/c27-9-8-25-11-16-17(24-25)6-5-15-18-20(22-12-23-21(18)31-19(15)16)30-10-7-13-1-3-14(4-2-13)26(28)29/h1-4,11-12,27H,5-10H2
InChIKeyRCCVXLVJVKKYPU-UHFFFAOYSA-N
XLogP3.18
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[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-hexaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-hexaen-4-yl]ethanol?
The IUPAC name of 2-[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-hexaen-4-yl]ethanol (CID 58346607) is 2-[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-hexaen-4-yl]ethanol.
What is the SMILES notation for 2-[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-hexaen-4-yl]ethanol?
The canonical SMILES for 2-[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-hexaen-4-yl]ethanol is O=[N+]([O-])c1ccc(CCOc2ncnc3sc4c(c23)CCc2nn(CCO)cc2-4)cc1.
What is the InChIKey of 2-[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-hexaen-4-yl]ethanol?
The InChIKey is RCCVXLVJVKKYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c27-9-8-25-11-16-17(24-25)6-5-15-18-20(22-12-23-21(18)31-19(15)16)30-10-7-13-1-3-14(4-2-13)26(28)29/h1-4,11-12,27H,5-10H2.
What are the key properties of 2-[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-hexaen-4-yl]ethanol?
2-[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-hexaen-4-yl]ethanol has a molecular weight of 437.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-hexaen-4-yl]ethanol is sourced from PubChem (CID 58346607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).