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

C25H26Cl2N4O9S4 — CID 159180476

IUPAC6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane
SMILESCCC.CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1C
InChIInChI=1S/C13H10ClN3O4S2.C9H8ClNO5S2.C3H8/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;1-11-6(9(13)16-2)7(12)8-4(18(11,14)15)3-5(10)17-8;1-3-2/h2-6,18H,1H3,(H,15,16,19);3,12H,1-2H3;3H2,1-2H3
InChIKeyKMVACEMKJFEJRC-UHFFFAOYSA-N
MW725.68 g/mol
LogP5.15
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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane

6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane (PubChem CID 159180476) has the molecular formula C25H26Cl2N4O9S4 and a molecular weight of 725.68 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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane.

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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane
PubChem CID159180476
Molecular FormulaC25H26Cl2N4O9S4
Molecular Weight725.68 g/mol
Exact Mass724.00
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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane
SMILESCCC.CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1C
InChIInChI=1S/C13H10ClN3O4S2.C9H8ClNO5S2.C3H8/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;1-11-6(9(13)16-2)7(12)8-4(18(11,14)15)3-5(10)17-8;1-3-2/h2-6,18H,1H3,(H,15,16,19);3,12H,1-2H3;3H2,1-2H3
InChIKeyKMVACEMKJFEJRC-UHFFFAOYSA-N
XLogP5.15
TPSA183.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane?
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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane (CID 159180476) 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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane.
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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane?
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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane is CCC.CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1C.
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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane?
The InChIKey is KMVACEMKJFEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O4S2.C9H8ClNO5S2.C3H8/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;1-11-6(9(13)16-2)7(12)8-4(18(11,14)15)3-5(10)17-8;1-3-2/h2-6,18H,1H3,(H,15,16,19);3,12H,1-2H3;3H2,1-2H3.
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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane?
6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[2,3-e]thiazine-3-carboxamide;methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane has a molecular weight of 725.68 g/mol, XLogP of 5.15, 3 rotatable bonds, 3 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-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate;propane is sourced from PubChem (CID 159180476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).