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

C23H37ClN2O6S — CID 86749914

IUPAC2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OCOC)[C@H](OCOC)[C@@H](COC)O[C@H]21
InChIInChI=1S/C23H37ClN2O6S/c1-6-25(7-2)10-11-26-17-12-16(24)8-9-19(17)33-22-21(31-15-29-5)20(30-14-28-4)18(13-27-3)32-23(22)26/h8-9,12,18,20-23H,6-7,10-11,13-15H2,1-5H3/t18-,20-,21+,22+,23-/m1/s1
InChIKeyHKOWWAPBTGCCLW-LFDQFFAPSA-N
MW505.08 g/mol
LogP3.31
Rot. Bonds13

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

2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine (PubChem CID 86749914) has the molecular formula C23H37ClN2O6S and a molecular weight of 505.08 g/mol. Its IUPAC name is 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine
PubChem CID86749914
Molecular FormulaC23H37ClN2O6S
Molecular Weight505.08 g/mol
Exact Mass504.21
IUPAC Name2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OCOC)[C@H](OCOC)[C@@H](COC)O[C@H]21
InChIInChI=1S/C23H37ClN2O6S/c1-6-25(7-2)10-11-26-17-12-16(24)8-9-19(17)33-22-21(31-15-29-5)20(30-14-28-4)18(13-27-3)32-23(22)26/h8-9,12,18,20-23H,6-7,10-11,13-15H2,1-5H3/t18-,20-,21+,22+,23-/m1/s1
InChIKeyHKOWWAPBTGCCLW-LFDQFFAPSA-N
XLogP3.31
TPSA61.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.08
LogP ≤ 53.31
H-Bond Donors ≤ 50
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 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine (CID 86749914) is 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OCOC)[C@H](OCOC)[C@@H](COC)O[C@H]21.
What is the InChIKey of 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine?
The InChIKey is HKOWWAPBTGCCLW-LFDQFFAPSA-N. The full InChI is InChI=1S/C23H37ClN2O6S/c1-6-25(7-2)10-11-26-17-12-16(24)8-9-19(17)33-22-21(31-15-29-5)20(30-14-28-4)18(13-27-3)32-23(22)26/h8-9,12,18,20-23H,6-7,10-11,13-15H2,1-5H3/t18-,20-,21+,22+,23-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine?
2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine has a molecular weight of 505.08 g/mol, XLogP of 3.31, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,4aS,10aR)-8-chloro-3,4-bis(methoxymethoxy)-2-(methoxymethyl)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-10-yl]-N,N-diethylethanamine is sourced from PubChem (CID 86749914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).