11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile

C24H17N5O4S — CID 10367490

IUPAC11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile
SMILESCCOc1nc2sc3c(c2c(-c2ccccc2)c1C#N)NC(c1ccccc1[N+](=O)[O-])NC3=O
InChIInChI=1S/C24H17N5O4S/c1-2-33-23-15(12-25)17(13-8-4-3-5-9-13)18-19-20(34-24(18)28-23)22(30)27-21(26-19)14-10-6-7-11-16(14)29(31)32/h3-11,21,26H,2H2,1H3,(H,27,30)
InChIKeyDPLQCLQZAQAPTG-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.00
Rot. Bonds5

About 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile

11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile (PubChem CID 10367490) has the molecular formula C24H17N5O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile.

Molecular Properties

Compound Name11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile
PubChem CID10367490
Molecular FormulaC24H17N5O4S
Molecular Weight471.50 g/mol
Exact Mass471.10
IUPAC Name11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile
SMILESCCOc1nc2sc3c(c2c(-c2ccccc2)c1C#N)NC(c1ccccc1[N+](=O)[O-])NC3=O
InChIInChI=1S/C24H17N5O4S/c1-2-33-23-15(12-25)17(13-8-4-3-5-9-13)18-19-20(34-24(18)28-23)22(30)27-21(26-19)14-10-6-7-11-16(14)29(31)32/h3-11,21,26H,2H2,1H3,(H,27,30)
InChIKeyDPLQCLQZAQAPTG-UHFFFAOYSA-N
XLogP5.00
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

11-ethoxy-4-(2-nitrophenyl)-13-phenyl-6-(2-propan-2-ylidenehydrazinyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
CID 10369499
6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
CID 10031911
3-amino-6-ethoxy-4-phenyl-1H-pyrrolo[2,3-b]pyridine-2,5-dicarbonitrile
CID 86291562
4-(2,6-dichlorophenyl)-11-ethoxy-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaene-12-carbonitrile
CID 135507313
(4S)-11,13-dimethyl-4-(4-methyl-3-nitrophenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 40972063
2-ethoxy-6-oxo-4-phenylindeno[1,2-b][1,8]naphthyridine-3-carbonitrile
CID 15261533
(2R,7R)-7-ethyl-2-(2-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7276059
(4R)-6-amino-3-(4-ethoxyphenyl)-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1423171
6-[5-(5-cyano-6-ethoxy-2-pyridinyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl]-2-ethoxypyridine-3-carbonitrile
CID 118724504
(5S)-11-ethyl-5-(2-nitrophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7281856
4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
CID 121013586
6-cyano-7-ethoxy-2-methyl-5-phenyl-1,8-naphthyridine-3-carboxamide
CID 15189178

Frequently Asked Questions

What is the IUPAC name of 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
The IUPAC name of 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile (CID 10367490) is 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile.
What is the SMILES notation for 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
The canonical SMILES for 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile is CCOc1nc2sc3c(c2c(-c2ccccc2)c1C#N)NC(c1ccccc1[N+](=O)[O-])NC3=O.
What is the InChIKey of 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
The InChIKey is DPLQCLQZAQAPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O4S/c1-2-33-23-15(12-25)17(13-8-4-3-5-9-13)18-19-20(34-24(18)28-23)22(30)27-21(26-19)14-10-6-7-11-16(14)29(31)32/h3-11,21,26H,2H2,1H3,(H,27,30).
What are the key properties of 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile has a molecular weight of 471.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxy-4-(2-nitrophenyl)-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile is sourced from PubChem (CID 10367490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).