[(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate

C23H31ClN2O6S2 — CID 86749918

IUPAC[(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](SC(C)=O)O[C@H]21
InChIInChI=1S/C23H31ClN2O6S2/c1-6-25(7-2)10-11-26-17-12-16(24)8-9-18(17)34-21-19(30-13(3)27)20(31-14(4)28)23(32-22(21)26)33-15(5)29/h8-9,12,19-23H,6-7,10-11H2,1-5H3/t19-,20+,21-,22+,23+/m0/s1
InChIKeyAZEZYXPFENNUAS-JFDBCFPISA-N
MW531.10 g/mol
LogP3.79
Rot. Bonds8

About [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate

[(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate (PubChem CID 86749918) has the molecular formula C23H31ClN2O6S2 and a molecular weight of 531.10 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate
PubChem CID86749918
Molecular FormulaC23H31ClN2O6S2
Molecular Weight531.10 g/mol
Exact Mass530.13
IUPAC Name[(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](SC(C)=O)O[C@H]21
InChIInChI=1S/C23H31ClN2O6S2/c1-6-25(7-2)10-11-26-17-12-16(24)8-9-18(17)34-21-19(30-13(3)27)20(31-14(4)28)23(32-22(21)26)33-15(5)29/h8-9,12,19-23H,6-7,10-11H2,1-5H3/t19-,20+,21-,22+,23+/m0/s1
InChIKeyAZEZYXPFENNUAS-JFDBCFPISA-N
XLogP3.79
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.10
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate (CID 86749918) is [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](SC(C)=O)O[C@H]21.
What is the InChIKey of [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate?
The InChIKey is AZEZYXPFENNUAS-JFDBCFPISA-N. The full InChI is InChI=1S/C23H31ClN2O6S2/c1-6-25(7-2)10-11-26-17-12-16(24)8-9-18(17)34-21-19(30-13(3)27)20(31-14(4)28)23(32-22(21)26)33-15(5)29/h8-9,12,19-23H,6-7,10-11H2,1-5H3/t19-,20+,21-,22+,23+/m0/s1.
What are the key properties of [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate?
[(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate has a molecular weight of 531.10 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,4aS,10aR)-3-acetyloxy-2-acetylsulfanyl-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-4-yl] acetate is sourced from PubChem (CID 86749918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).