4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C20H12N6O3S — CID 12000048

IUPAC4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESO=c1c2sc3nccnc3c2nc(Nc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12N6O3S/c27-19-17-15(16-18(30-17)22-11-10-21-16)24-20(23-12-4-2-1-3-5-12)25(19)13-6-8-14(9-7-13)26(28)29/h1-11H,(H,23,24)
InChIKeyIVFPGXNVDJEFTB-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.04
Rot. Bonds4

About 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 12000048) has the molecular formula C20H12N6O3S and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID12000048
Molecular FormulaC20H12N6O3S
Molecular Weight416.42 g/mol
Exact Mass416.07
IUPAC Name4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESO=c1c2sc3nccnc3c2nc(Nc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H12N6O3S/c27-19-17-15(16-18(30-17)22-11-10-21-16)24-20(23-12-4-2-1-3-5-12)25(19)13-6-8-14(9-7-13)26(28)29/h1-11H,(H,23,24)
InChIKeyIVFPGXNVDJEFTB-UHFFFAOYSA-N
XLogP4.04
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 12000048) is 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is O=c1c2sc3nccnc3c2nc(Nc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is IVFPGXNVDJEFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N6O3S/c27-19-17-15(16-18(30-17)22-11-10-21-16)24-20(23-12-4-2-1-3-5-12)25(19)13-6-8-14(9-7-13)26(28)29/h1-11H,(H,23,24).
What are the key properties of 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 416.42 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-5-(4-nitrophenyl)-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 12000048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).