(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile

C23H18N4O4S — CID 41177768

IUPAC(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)cc(OC)c1OC
InChIInChI=1S/C23H18N4O4S/c1-29-16-8-12(9-17(30-2)20(16)31-3)19-14(10-24)21(26)27-22(28)13-6-4-5-7-18(13)32-23(27)15(19)11-25/h4-9,19H,26H2,1-3H3/t19-/m1/s1
InChIKeyZFYJZYRYPDUBID-LJQANCHMSA-N
MW446.49 g/mol
LogP3.49
Rot. Bonds4

About (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile

(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile (PubChem CID 41177768) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile.

Molecular Properties

Compound Name(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
PubChem CID41177768
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile
SMILESCOc1cc([C@@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)cc(OC)c1OC
InChIInChI=1S/C23H18N4O4S/c1-29-16-8-12(9-17(30-2)20(16)31-3)19-14(10-24)21(26)27-22(28)13-6-4-5-7-18(13)32-23(27)15(19)11-25/h4-9,19H,26H2,1-3H3/t19-/m1/s1
InChIKeyZFYJZYRYPDUBID-LJQANCHMSA-N
XLogP3.49
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
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-(4-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273371
ethyl 9-amino-6-cyano-7-(3-methoxyphenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273373
ethyl 9-amino-6-cyano-7-(2-fluorophenyl)-11-oxo-7H-pyrido[2,1-b][1,3]benzothiazine-8-carboxylate
CID 17273372
methyl (2S,7R)-5-amino-6-cyano-2-methyl-3-oxo-7-(3,4,5-trimethoxyphenyl)-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 2033604
(3S)-1-amino-3-pyridin-4-yl-3H-pyrido[2,1-b][1,3]benzothiazole-2,4-dicarbonitrile
CID 867906
(4S)-2-amino-5-oxo-1-[2-(trifluoromethyl)phenyl]-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1250867
(4R)-2-amino-1-(3-methylphenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1035518
2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23913916
(4R)-2-amino-1-(3-nitrophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041395

Frequently Asked Questions

What is the IUPAC name of (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
The IUPAC name of (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile (CID 41177768) is (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile.
What is the SMILES notation for (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
The canonical SMILES for (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile is COc1cc([C@@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)cc(OC)c1OC.
What is the InChIKey of (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
The InChIKey is ZFYJZYRYPDUBID-LJQANCHMSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-29-16-8-12(9-17(30-2)20(16)31-3)19-14(10-24)21(26)27-22(28)13-6-4-5-7-18(13)32-23(27)15(19)11-25/h4-9,19H,26H2,1-3H3/t19-/m1/s1.
What are the key properties of (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile?
(7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile has a molecular weight of 446.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-amino-11-oxo-7-(3,4,5-trimethoxyphenyl)-7H-pyrido[2,1-b][1,3]benzothiazine-6,8-dicarbonitrile is sourced from PubChem (CID 41177768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).