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

C23H19N3O4S — CID 17273373

IUPACethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)c3ccccc3SC2=C(C#N)C1c1cccc(OC)c1
InChIInChI=1S/C23H19N3O4S/c1-3-30-23(28)19-18(13-7-6-8-14(11-13)29-2)16(12-24)22-26(20(19)25)21(27)15-9-4-5-10-17(15)31-22/h4-11,18H,3,25H2,1-2H3
InChIKeyHLLJUCFNKQELOK-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.51
Rot. Bonds4

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

ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate (PubChem CID 17273373) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
PubChem CID17273373
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Nameethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
SMILESCCOC(=O)C1=C(N)N2C(=O)c3ccccc3SC2=C(C#N)C1c1cccc(OC)c1
InChIInChI=1S/C23H19N3O4S/c1-3-30-23(28)19-18(13-7-6-8-14(11-13)29-2)16(12-24)22-26(20(19)25)21(27)15-9-4-5-10-17(15)31-22/h4-11,18H,3,25H2,1-2H3
InChIKeyHLLJUCFNKQELOK-UHFFFAOYSA-N
XLogP3.51
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-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
(7S)-9-amino-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 7347031
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-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273372
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 41177768
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7347089
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
8-O-ethyl 6-O-methyl 5-amino-7-(3-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 17272840
9-amino-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
CID 5301314
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535

Frequently Asked Questions

What is the IUPAC name of ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
The IUPAC name of ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate (CID 17273373) is ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate.
What is the SMILES notation for ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
The canonical SMILES for ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate is CCOC(=O)C1=C(N)N2C(=O)c3ccccc3SC2=C(C#N)C1c1cccc(OC)c1.
What is the InChIKey of ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
The InChIKey is HLLJUCFNKQELOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-3-30-23(28)19-18(13-7-6-8-14(11-13)29-2)16(12-24)22-26(20(19)25)21(27)15-9-4-5-10-17(15)31-22/h4-11,18H,3,25H2,1-2H3.
What are the key properties of ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate?
ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate is sourced from PubChem (CID 17273373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).