6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate

C21H16Cl2N4O9S4 — CID 160999529

IUPAC6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate
SMILESCN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C13H10ClN3O4S2.C8H6ClNO5S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12;1-15-8(12)5-6(11)7-3(2-4(9)16-7)17(13,14)10-5/h2-6,18H,1H3,(H,15,16,19);2,10-11H,1H3
InChIKeyTVRIURBTIBMYPQ-UHFFFAOYSA-N
MW667.55 g/mol
LogP3.39
Rot. Bonds3

About 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate

6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate (PubChem CID 160999529) has the molecular formula C21H16Cl2N4O9S4 and a molecular weight of 667.55 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate.

Molecular Properties

Compound Name6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate
PubChem CID160999529
Molecular FormulaC21H16Cl2N4O9S4
Molecular Weight667.55 g/mol
Exact Mass665.92
IUPAC Name6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate
SMILESCN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C13H10ClN3O4S2.C8H6ClNO5S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12;1-15-8(12)5-6(11)7-3(2-4(9)16-7)17(13,14)10-5/h2-6,18H,1H3,(H,15,16,19);2,10-11H,1H3
InChIKeyTVRIURBTIBMYPQ-UHFFFAOYSA-N
XLogP3.39
TPSA192.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.55
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate?
The IUPAC name of 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate (CID 160999529) is 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate.
What is the SMILES notation for 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate?
The canonical SMILES for 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate is CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate?
The InChIKey is TVRIURBTIBMYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4S2.C8H6ClNO5S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12;1-15-8(12)5-6(11)7-3(2-4(9)16-7)17(13,14)10-5/h2-6,18H,1H3,(H,15,16,19);2,10-11H,1H3.
What are the key properties of 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate?
6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate has a molecular weight of 667.55 g/mol, XLogP of 3.39, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-1,1-dioxo-2H-thieno[2,3-e]thiazine-3-carboxylate is sourced from PubChem (CID 160999529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).