6-chloro-2-ethyl-4-hydroxy-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

C22H18Cl2N4O9S4 — CID 159056640

IUPAC6-chloro-2-ethyl-4-hydroxy-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
SMILESCCN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C14H12ClN3O4S2.C8H6ClNO5S2/c1-2-18-11(14(20)17-10-5-3-4-6-16-10)12(19)13-8(24(18,21)22)7-9(15)23-13;1-15-8(12)5-6(11)7-3(2-4(9)16-7)17(13,14)10-5/h3-7,19H,2H2,1H3,(H,16,17,20);2,10-11H,1H3
InChIKeyJXYCTUGJWVBEMS-UHFFFAOYSA-N
MW681.58 g/mol
LogP3.78
Rot. Bonds4

About 6-chloro-2-ethyl-4-hydroxy-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-2-ethyl-4-hydroxy-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 159056640) has the molecular formula C22H18Cl2N4O9S4 and a molecular weight of 681.58 g/mol. Its IUPAC name is 6-chloro-2-ethyl-4-hydroxy-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-2-ethyl-4-hydroxy-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 CID159056640
Molecular FormulaC22H18Cl2N4O9S4
Molecular Weight681.58 g/mol
Exact Mass679.93
IUPAC Name6-chloro-2-ethyl-4-hydroxy-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
SMILESCCN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O.COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1
InChIInChI=1S/C14H12ClN3O4S2.C8H6ClNO5S2/c1-2-18-11(14(20)17-10-5-3-4-6-16-10)12(19)13-8(24(18,21)22)7-9(15)23-13;1-15-8(12)5-6(11)7-3(2-4(9)16-7)17(13,14)10-5/h3-7,19H,2H2,1H3,(H,16,17,20);2,10-11H,1H3
InChIKeyJXYCTUGJWVBEMS-UHFFFAOYSA-N
XLogP3.78
TPSA192.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.58
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-chloro-2-ethyl-4-hydroxy-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-2-ethyl-4-hydroxy-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-2-ethyl-4-hydroxy-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 159056640) is 6-chloro-2-ethyl-4-hydroxy-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-2-ethyl-4-hydroxy-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-2-ethyl-4-hydroxy-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 CCN1C(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-2-ethyl-4-hydroxy-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 JXYCTUGJWVBEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4S2.C8H6ClNO5S2/c1-2-18-11(14(20)17-10-5-3-4-6-16-10)12(19)13-8(24(18,21)22)7-9(15)23-13;1-15-8(12)5-6(11)7-3(2-4(9)16-7)17(13,14)10-5/h3-7,19H,2H2,1H3,(H,16,17,20);2,10-11H,1H3.
What are the key properties of 6-chloro-2-ethyl-4-hydroxy-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-2-ethyl-4-hydroxy-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 681.58 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-4-hydroxy-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 159056640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).