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

C22H31ClN2O6S — CID 86749909

IUPAC[(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]21
InChIInChI=1S/C22H31ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-20(30-14(4)27)19(28)17(31-22(21)25)12-29-13(3)26/h7-8,11,17,19-22,28H,5-6,9-10,12H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1
InChIKeyYBVBUQGXWKNULJ-MBMVPVEPSA-N
MW487.02 g/mol
LogP2.54
Rot. Bonds8

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

[(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate (PubChem CID 86749909) has the molecular formula C22H31ClN2O6S and a molecular weight of 487.02 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
PubChem CID86749909
Molecular FormulaC22H31ClN2O6S
Molecular Weight487.02 g/mol
Exact Mass486.16
IUPAC Name[(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]21
InChIInChI=1S/C22H31ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-20(30-14(4)27)19(28)17(31-22(21)25)12-29-13(3)26/h7-8,11,17,19-22,28H,5-6,9-10,12H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1
InChIKeyYBVBUQGXWKNULJ-MBMVPVEPSA-N
XLogP2.54
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CHLORPROMAZINE_met021
CID 154700059
(2S,3S,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-2-[(4-fluorophenyl)methylsulfanylmethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazine-3,4-diol
CID 154134092
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;2,4-dihydroxyheptadec-16-enyl acetate;2,4-dihydroxyheptadec-16-ynyl acetate
CID 117596135
(2R, 3R, 4S, 4aS, 10aR)-2-acetoxymethyl-8-chloro-3,4-diacetoxy-10-methyl-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 9846277
[(2R,3R,4S,4aS,10aS)-3,4-diacetyloxy-8-chloro-10-methyl-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate
CID 67808982
(2R, 3S, 4S, 4aS, 10aR)-8-chloro-3, 4-dihydroxy-2-hydroxymethyl-10-methyl-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 86749908
(2R, 3S, 4S, 4aS, 10aR)-3-acetoxy-2-acetoxymethyl-8-chloro-10-(2-diethylaminoethyl)-4-hydroxy-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 86749910
(2R, 3R, 4S, 4aS, 10aR)-8-chloro-10-(2-diethylaminoethyl)-3,4-dimethoxymethyloxy-2-hydroxymethyl-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 86749912
(2R, 3R, 4S, 4aS, 10aR)-8-chloro-10-(2-diethylaminoethyl)-3,4-dimethoxymethyloxy-2-methoxymethyl-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 86749914
(2R, 3R, 4S, 4aS, 10aR)-2-azidomethyl-8-chloro-3, 4-diacetoxy-10-(2-diethylaminoethyl)-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 86749915
(2R, 3S, 4S, 4aS, 10aR)-2-azidomethyl-8-chloro-10-(2diethylaminoethyl)-3, 4-dihydroxy-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 86749917
(2R, 3R, 4S, 4aS, 10aR)-2-acetylthio-8-chloro-3, 4-diacetoxy-10-(2-diethylaminoethyl)-2, 3, 4, 4a, 10, 10a-hexahydropyrano [3, 2-b] [1, 4] benzothiazine
CID 86749918

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate (CID 86749909) is [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](O)[C@@H](COC(C)=O)O[C@H]21.
What is the InChIKey of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
The InChIKey is YBVBUQGXWKNULJ-MBMVPVEPSA-N. The full InChI is InChI=1S/C22H31ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-20(30-14(4)27)19(28)17(31-22(21)25)12-29-13(3)26/h7-8,11,17,19-22,28H,5-6,9-10,12H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1.
What are the key properties of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate?
[(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate has a molecular weight of 487.02 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-8-chloro-10-[2-(diethylamino)ethyl]-3-hydroxy-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl acetate is sourced from PubChem (CID 86749909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).