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

C22H35ClN2O6S — CID 86749912

IUPAC[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OCOC)[C@H](OCOC)[C@@H](CO)O[C@H]21
InChIInChI=1S/C22H35ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-20(30-14-28-4)19(29-13-27-3)17(12-26)31-22(21)25/h7-8,11,17,19-22,26H,5-6,9-10,12-14H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1
InChIKeyNDENZNZHIKOCPT-MBMVPVEPSA-N
MW491.05 g/mol
LogP2.66
Rot. Bonds12

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

[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol (PubChem CID 86749912) has the molecular formula C22H35ClN2O6S and a molecular weight of 491.05 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol
PubChem CID86749912
Molecular FormulaC22H35ClN2O6S
Molecular Weight491.05 g/mol
Exact Mass490.19
IUPAC Name[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OCOC)[C@H](OCOC)[C@@H](CO)O[C@H]21
InChIInChI=1S/C22H35ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-20(30-14-28-4)19(29-13-27-3)17(12-26)31-22(21)25/h7-8,11,17,19-22,26H,5-6,9-10,12-14H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1
InChIKeyNDENZNZHIKOCPT-MBMVPVEPSA-N
XLogP2.66
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.05
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol?
The IUPAC name of [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol (CID 86749912) is [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol?
The canonical SMILES for [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OCOC)[C@H](OCOC)[C@@H](CO)O[C@H]21.
What is the InChIKey of [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol?
The InChIKey is NDENZNZHIKOCPT-MBMVPVEPSA-N. The full InChI is InChI=1S/C22H35ClN2O6S/c1-5-24(6-2)9-10-25-16-11-15(23)7-8-18(16)32-21-20(30-14-28-4)19(29-13-27-3)17(12-26)31-22(21)25/h7-8,11,17,19-22,26H,5-6,9-10,12-14H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1.
What are the key properties of [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol?
[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol has a molecular weight of 491.05 g/mol, XLogP of 2.66, 12 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)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-bis(methoxymethoxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methanol is sourced from PubChem (CID 86749912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).