ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate

C22H16FN3O3S — CID 17273372

IUPACethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)c3ccccc3SC2=C(C#N)C1c1ccccc1F
InChIInChI=1S/C22H16FN3O3S/c1-2-29-22(28)18-17(12-7-3-5-9-15(12)23)14(11-24)21-26(19(18)25)20(27)13-8-4-6-10-16(13)30-21/h3-10,17H,2,25H2,1H3
InChIKeyCLFPPWFQQBIIDZ-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.64
Rot. Bonds3

About ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate

ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate (PubChem CID 17273372) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
PubChem CID17273372
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Nameethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)c3ccccc3SC2=C(C#N)C1c1ccccc1F
InChIInChI=1S/C22H16FN3O3S/c1-2-29-22(28)18-17(12-7-3-5-9-15(12)23)14(11-24)21-26(19(18)25)20(27)13-8-4-6-10-16(13)30-21/h3-10,17H,2,25H2,1H3
InChIKeyCLFPPWFQQBIIDZ-UHFFFAOYSA-N
XLogP3.64
TPSA96.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate with MolForge

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Related Compounds

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-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273373
methyl 9-amino-6-cyano-11-oxo-7-phenyl-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273350
(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 41177768
(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 7347031
ethyl 5-amino-6-cyano-7-(2-fluorophenyl)-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 3463347
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 139219448
ethyl (7R)-5-amino-6-cyano-7-(2-fluorophenyl)-1,7-dihydropyrano[2,3-d]imidazole-2-carboxylate
CID 722296

Frequently Asked Questions

What is the IUPAC name of ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
The IUPAC name of ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate (CID 17273372) is ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate.
What is the SMILES notation for ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
The canonical SMILES for ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate is CCOC(=O)C1=C(N)N2C(=O)c3ccccc3SC2=C(C#N)C1c1ccccc1F.
What is the InChIKey of ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
The InChIKey is CLFPPWFQQBIIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-2-29-22(28)18-17(12-7-3-5-9-15(12)23)14(11-24)21-26(19(18)25)20(27)13-8-4-6-10-16(13)30-21/h3-10,17H,2,25H2,1H3.
What are the key properties of ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate is sourced from PubChem (CID 17273372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).