14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile

C21H8N4O5S — CID 169494308

IUPAC14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc3c(n2c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H8N4O5S/c22-9-14-15(10-5-7-11(8-6-10)25(29)30)23-21-24(20(14)28)16-17(26)12-3-1-2-4-13(12)18(27)19(16)31-21/h1-8H
InChIKeySWONZDSDUUAEPM-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.98
Rot. Bonds2

About 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile

14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile (PubChem CID 169494308) has the molecular formula C21H8N4O5S and a molecular weight of 428.39 g/mol. Its IUPAC name is 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile.

Molecular Properties

Compound Name14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile
PubChem CID169494308
Molecular FormulaC21H8N4O5S
Molecular Weight428.39 g/mol
Exact Mass428.02
IUPAC Name14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile
SMILESN#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc3c(n2c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C21H8N4O5S/c22-9-14-15(10-5-7-11(8-6-10)25(29)30)23-21-24(20(14)28)16-17(26)12-3-1-2-4-13(12)18(27)19(16)31-21/h1-8H
InChIKeySWONZDSDUUAEPM-UHFFFAOYSA-N
XLogP2.98
TPSA135.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile?
The IUPAC name of 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile (CID 169494308) is 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile.
What is the SMILES notation for 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile?
The canonical SMILES for 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile is N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc3c(n2c1=O)C(=O)c1ccccc1C3=O.
What is the InChIKey of 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile?
The InChIKey is SWONZDSDUUAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8N4O5S/c22-9-14-15(10-5-7-11(8-6-10)25(29)30)23-21-24(20(14)28)16-17(26)12-3-1-2-4-13(12)18(27)19(16)31-21/h1-8H.
What are the key properties of 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile?
14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile has a molecular weight of 428.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-nitrophenyl)-2,9,12-trioxo-17-thia-11,15-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3,5,7,13,15-hexaene-13-carbonitrile is sourced from PubChem (CID 169494308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).