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

C27H39ClN2O7S — CID 154133752

IUPAC[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Sc3ccc(Cl)cc3N2CCN(CC)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C27H39ClN2O7S/c1-6-21(31)34-16-19-24(36-22(32)7-2)25(37-23(33)8-3)26-27(35-19)30(14-13-29(9-4)10-5)18-15-17(28)11-12-20(18)38-26/h11-12,15,19,24-27H,6-10,13-14,16H2,1-5H3/t19-,24-,25+,26+,27-/m1/s1
InChIKeyYBAYZHIFNLONSQ-HYEPYWIQSA-N
MW571.14 g/mol
LogP4.28
Rot. Bonds12

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

[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate (PubChem CID 154133752) has the molecular formula C27H39ClN2O7S and a molecular weight of 571.14 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate
PubChem CID154133752
Molecular FormulaC27H39ClN2O7S
Molecular Weight571.14 g/mol
Exact Mass570.22
IUPAC Name[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1O[C@@H]2[C@@H](Sc3ccc(Cl)cc3N2CCN(CC)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC
InChIInChI=1S/C27H39ClN2O7S/c1-6-21(31)34-16-19-24(36-22(32)7-2)25(37-23(33)8-3)26-27(35-19)30(14-13-29(9-4)10-5)18-15-17(28)11-12-20(18)38-26/h11-12,15,19,24-27H,6-10,13-14,16H2,1-5H3/t19-,24-,25+,26+,27-/m1/s1
InChIKeyYBAYZHIFNLONSQ-HYEPYWIQSA-N
XLogP4.28
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.14
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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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-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate?
The IUPAC name of [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate (CID 154133752) is [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate.
What is the SMILES notation for [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate?
The canonical SMILES for [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate is CCC(=O)OC[C@H]1O[C@@H]2[C@@H](Sc3ccc(Cl)cc3N2CCN(CC)CC)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CC.
What is the InChIKey of [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate?
The InChIKey is YBAYZHIFNLONSQ-HYEPYWIQSA-N. The full InChI is InChI=1S/C27H39ClN2O7S/c1-6-21(31)34-16-19-24(36-22(32)7-2)25(37-23(33)8-3)26-27(35-19)30(14-13-29(9-4)10-5)18-15-17(28)11-12-20(18)38-26/h11-12,15,19,24-27H,6-10,13-14,16H2,1-5H3/t19-,24-,25+,26+,27-/m1/s1.
What are the key properties of [(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate?
[(2R,3R,4S,4aS,10aR)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate has a molecular weight of 571.14 g/mol, XLogP of 4.28, 12 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)-8-chloro-10-[2-(diethylamino)ethyl]-3,4-di(propanoyloxy)-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-2-yl]methyl propanoate is sourced from PubChem (CID 154133752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).