[(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate

C19H24ClNO10S — CID 87318572

IUPAC[(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CS[C@@H](Oc2cccnc2Cl)[C@H](OC(=O)OCC)[C@H]1OC(=O)OCC
InChIInChI=1S/C19H24ClNO10S/c1-4-25-17(22)29-12-10-32-16(28-11-8-7-9-21-15(11)20)14(31-19(24)27-6-3)13(12)30-18(23)26-5-2/h7-9,12-14,16H,4-6,10H2,1-3H3/t12?,13-,14+,16+/m0/s1
InChIKeyKCTDOMRSZOLZIZ-PMLFPYOBSA-N
MW493.92 g/mol
LogP3.81
Rot. Bonds8

About [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate

[(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate (PubChem CID 87318572) has the molecular formula C19H24ClNO10S and a molecular weight of 493.92 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate
PubChem CID87318572
Molecular FormulaC19H24ClNO10S
Molecular Weight493.92 g/mol
Exact Mass493.08
IUPAC Name[(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CS[C@@H](Oc2cccnc2Cl)[C@H](OC(=O)OCC)[C@H]1OC(=O)OCC
InChIInChI=1S/C19H24ClNO10S/c1-4-25-17(22)29-12-10-32-16(28-11-8-7-9-21-15(11)20)14(31-19(24)27-6-3)13(12)30-18(23)26-5-2/h7-9,12-14,16H,4-6,10H2,1-3H3/t12?,13-,14+,16+/m0/s1
InChIKeyKCTDOMRSZOLZIZ-PMLFPYOBSA-N
XLogP3.81
TPSA128.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate?
The IUPAC name of [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate (CID 87318572) is [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate.
What is the SMILES notation for [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate?
The canonical SMILES for [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate is CCOC(=O)OC1CS[C@@H](Oc2cccnc2Cl)[C@H](OC(=O)OCC)[C@H]1OC(=O)OCC.
What is the InChIKey of [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate?
The InChIKey is KCTDOMRSZOLZIZ-PMLFPYOBSA-N. The full InChI is InChI=1S/C19H24ClNO10S/c1-4-25-17(22)29-12-10-32-16(28-11-8-7-9-21-15(11)20)14(31-19(24)27-6-3)13(12)30-18(23)26-5-2/h7-9,12-14,16H,4-6,10H2,1-3H3/t12?,13-,14+,16+/m0/s1.
What are the key properties of [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate?
[(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate has a molecular weight of 493.92 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2-[(2-chloro-3-pyridinyl)oxy]-3,5-bis(ethoxycarbonyloxy)thian-4-yl] ethyl carbonate is sourced from PubChem (CID 87318572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).