6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile

C16H11N5O3S — CID 17273401

IUPAC6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
SMILESN#CC1=C(N)N2C(=O)CCSC2=C(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N5O3S/c17-7-11-14(9-2-1-3-10(6-9)21(23)24)12(8-18)16-20(15(11)19)13(22)4-5-25-16/h1-3,6,14H,4-5,19H2
InChIKeyUZPHNHMTGITKMK-UHFFFAOYSA-N
MW353.36 g/mol
LogP2.09
Rot. Bonds2

About 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile

6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile (PubChem CID 17273401) has the molecular formula C16H11N5O3S and a molecular weight of 353.36 g/mol. Its IUPAC name is 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
PubChem CID17273401
Molecular FormulaC16H11N5O3S
Molecular Weight353.36 g/mol
Exact Mass353.06
IUPAC Name6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
SMILESN#CC1=C(N)N2C(=O)CCSC2=C(C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11N5O3S/c17-7-11-14(9-2-1-3-10(6-9)21(23)24)12(8-18)16-20(15(11)19)13(22)4-5-25-16/h1-3,6,14H,4-5,19H2
InChIKeyUZPHNHMTGITKMK-UHFFFAOYSA-N
XLogP2.09
TPSA137.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-amino-8-(2,4-dichlorophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile
CID 17273393
methyl 6-amino-9-cyano-8-(3-methoxyphenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7-carboxylate
CID 17273411
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
5-amino-8-nitro-7-(4-nitrophenyl)-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6-carbonitrile
CID 56851655
(7S)-5-amino-4-(4-methoxyphenyl)-7-(3-nitrophenyl)-1,1-dioxo-3,7-dihydro-2H-thieno[3,2-b]pyridine-6-carbonitrile
CID 42588886
2-amino-1-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4599331
2-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4542073
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384
3-(furan-2-ylmethyl)-8-(3-nitrophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 46254759
5-amino-7-phenyl-3,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
CID 609128

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile?
The IUPAC name of 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile (CID 17273401) is 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile.
What is the SMILES notation for 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile?
The canonical SMILES for 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile is N#CC1=C(N)N2C(=O)CCSC2=C(C#N)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile?
The InChIKey is UZPHNHMTGITKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O3S/c17-7-11-14(9-2-1-3-10(6-9)21(23)24)12(8-18)16-20(15(11)19)13(22)4-5-25-16/h1-3,6,14H,4-5,19H2.
What are the key properties of 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile?
6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile has a molecular weight of 353.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-nitrophenyl)-4-oxo-3,8-dihydro-2H-pyrido[2,1-b][1,3]thiazine-7,9-dicarbonitrile is sourced from PubChem (CID 17273401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).