12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile

C19H14N6O2S — CID 16766844

IUPAC12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
SMILESCCNc1sc2c3c(c(=O)[nH]c2c1C#N)C(c1cccnc1)C(C#N)=C(N)O3
InChIInChI=1S/C19H14N6O2S/c1-2-24-19-11(7-21)14-16(28-19)15-13(18(26)25-14)12(9-4-3-5-23-8-9)10(6-20)17(22)27-15/h3-5,8,12,24H,2,22H2,1H3,(H,25,26)
InChIKeyJQAGEXVQBDSAAD-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.51
Rot. Bonds3

About 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile

12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile (PubChem CID 16766844) has the molecular formula C19H14N6O2S and a molecular weight of 390.43 g/mol. Its IUPAC name is 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile.

Molecular Properties

Compound Name12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
PubChem CID16766844
Molecular FormulaC19H14N6O2S
Molecular Weight390.43 g/mol
Exact Mass390.09
IUPAC Name12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
SMILESCCNc1sc2c3c(c(=O)[nH]c2c1C#N)C(c1cccnc1)C(C#N)=C(N)O3
InChIInChI=1S/C19H14N6O2S/c1-2-24-19-11(7-21)14-16(28-19)15-13(18(26)25-14)12(9-4-3-5-23-8-9)10(6-20)17(22)27-15/h3-5,8,12,24H,2,22H2,1H3,(H,25,26)
InChIKeyJQAGEXVQBDSAAD-UHFFFAOYSA-N
XLogP2.51
TPSA140.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile with MolForge

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Related Compounds

(10R)-12-amino-4-(methylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415192
(10S)-12-amino-10-(4-chlorophenyl)-4-(ethylamino)-8-oxo-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile
CID 26415370
(10S)-12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 7119209
12-amino-4-(ethylamino)-8-oxo-10-thiophen-2-yl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile
CID 5018143
6-amino-3-methyl-4-pyridin-3-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600130
(7R)-5-amino-2-propyl-7-pyridin-3-yl-1,7-dihydropyrano[2,3-d]imidazole-6-carbonitrile
CID 839953
tetrakis(12-amino-4-(methylamino)-8-oxo-10-phenyl-13-oxa-3-thia-5,7-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-11-carbonitrile);N,N-dimethylformamide
CID 163331275
(4S)-2-amino-6-tert-butyl-4-pyridin-3-yl-4H-pyran-3,5-dicarbonitrile
CID 703560
4-amino-11,13-dimethyl-6-pyridin-3-yl-3-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-5-carbonitrile
CID 11838460
2-amino-7-methyl-5-oxo-4-pyridin-3-yl-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751699
3-amino-1-pyridin-3-yl-1H-benzo[f]chromene-2-carbonitrile
CID 2839492
tert-butyl 6-amino-5-cyano-2-methyl-4-pyridin-3-yl-4H-pyran-3-carboxylate
CID 5236789

Frequently Asked Questions

What is the IUPAC name of 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
The IUPAC name of 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile (CID 16766844) is 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile.
What is the SMILES notation for 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
The canonical SMILES for 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile is CCNc1sc2c3c(c(=O)[nH]c2c1C#N)C(c1cccnc1)C(C#N)=C(N)O3.
What is the InChIKey of 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
The InChIKey is JQAGEXVQBDSAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O2S/c1-2-24-19-11(7-21)14-16(28-19)15-13(18(26)25-14)12(9-4-3-5-23-8-9)10(6-20)17(22)27-15/h3-5,8,12,24H,2,22H2,1H3,(H,25,26).
What are the key properties of 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile?
12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile has a molecular weight of 390.43 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-4-(ethylamino)-8-oxo-10-pyridin-3-yl-13-oxa-3-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,11-tetraene-5,11-dicarbonitrile is sourced from PubChem (CID 16766844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).