2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol

C21H20N5O3S- — CID 143192534

IUPAC2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol
SMILES[O-]Nc1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCO)cc1
InChIInChI=1S/C21H20N5O3S/c27-9-8-26-17-6-5-15-18-20(29-10-7-13-1-3-14(25-28)4-2-13)22-12-23-21(18)30-19(15)16(17)11-24-26/h1-4,11-12,25,27H,5-10H2/q-1
InChIKeyQMWCYZSMLBWCIX-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.18
Rot. Bonds7

About 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol

2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol (PubChem CID 143192534) has the molecular formula C21H20N5O3S- and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol.

Molecular Properties

Compound Name2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol
PubChem CID143192534
Molecular FormulaC21H20N5O3S-
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol
SMILES[O-]Nc1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCO)cc1
InChIInChI=1S/C21H20N5O3S/c27-9-8-26-17-6-5-15-18-20(29-10-7-13-1-3-14(25-28)4-2-13)22-12-23-21(18)30-19(15)16(17)11-24-26/h1-4,11-12,25,27H,5-10H2/q-1
InChIKeyQMWCYZSMLBWCIX-UHFFFAOYSA-N
XLogP3.18
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol?
The IUPAC name of 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol (CID 143192534) is 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol.
What is the SMILES notation for 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol?
The canonical SMILES for 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol is [O-]Nc1ccc(CCOc2ncnc3sc4c(c23)CCc2c-4cnn2CCO)cc1.
What is the InChIKey of 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol?
The InChIKey is QMWCYZSMLBWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N5O3S/c27-9-8-26-17-6-5-15-18-20(29-10-7-13-1-3-14(25-28)4-2-13)22-12-23-21(18)30-19(15)16(17)11-24-26/h1-4,11-12,25,27H,5-10H2/q-1.
What are the key properties of 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol?
2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol has a molecular weight of 422.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[2-[4-(oxidoamino)phenyl]ethoxy]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-5-yl]ethanol is sourced from PubChem (CID 143192534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).