(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile

C21H14N4O2S — CID 7347031

IUPAC(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)c1
InChIInChI=1S/C21H14N4O2S/c1-27-13-6-4-5-12(9-13)18-15(10-22)19(24)25-20(26)14-7-2-3-8-17(14)28-21(25)16(18)11-23/h2-9,18H,24H2,1H3/t18-/m0/s1
InChIKeyNMXUWQOXRLIVSV-SFHVURJKSA-N
MW386.44 g/mol
LogP3.47
Rot. Bonds2

About (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile

(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile (PubChem CID 7347031) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile.

Molecular Properties

Compound Name(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
PubChem CID7347031
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
SMILESCOc1cccc([C@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)c1
InChIInChI=1S/C21H14N4O2S/c1-27-13-6-4-5-12(9-13)18-15(10-22)19(24)25-20(26)14-7-2-3-8-17(14)28-21(25)16(18)11-23/h2-9,18H,24H2,1H3/t18-/m0/s1
InChIKeyNMXUWQOXRLIVSV-SFHVURJKSA-N
XLogP3.47
TPSA103.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile with MolForge

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Related Compounds

ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273373
(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 41177768
methyl 9-amino-6-cyano-11-oxo-7-phenyl-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273350
ethyl 9-amino-6-cyano-7-(4-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273371
9-amino-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 5301314
ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273372
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
(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
CID 867906
methyl 2-[(2S,7R)-5-amino-8-(benzylcarbamoyl)-6-cyano-7-(3-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetate
CID 2720463
(4R)-2-amino-1-(3-chlorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7027904
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(7R)-5-amino-7-(3-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carbonitrile
CID 132545559

Frequently Asked Questions

What is the IUPAC name of (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
The IUPAC name of (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile (CID 7347031) is (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile.
What is the SMILES notation for (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
The canonical SMILES for (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile is COc1cccc([C@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)c1.
What is the InChIKey of (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
The InChIKey is NMXUWQOXRLIVSV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H14N4O2S/c1-27-13-6-4-5-12(9-13)18-15(10-22)19(24)25-20(26)14-7-2-3-8-17(14)28-21(25)16(18)11-23/h2-9,18H,24H2,1H3/t18-/m0/s1.
What are the key properties of (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile has a molecular weight of 386.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile is sourced from PubChem (CID 7347031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).