(4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

C13H18N2O3S — CID 167150606

IUPAC(4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESC/C=C/CN1C[C@@H](CC)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-3-5-8-15-10-11(4-2)18-12-6-7-14-9-13(12)19(15,16)17/h3,5-7,9,11H,4,8,10H2,1-2H3/b5-3+/t11-/m1/s1
InChIKeyATIBPPUAZSNVEN-JOAKQRRISA-N
MW282.37 g/mol
LogP1.82
Rot. Bonds3

About (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide

(4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (PubChem CID 167150606) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
PubChem CID167150606
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide
SMILESC/C=C/CN1C[C@@H](CC)Oc2ccncc2S1(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-3-5-8-15-10-11(4-2)18-12-6-7-14-9-13(12)19(15,16)17/h3,5-7,9,11H,4,8,10H2,1-2H3/b5-3+/t11-/m1/s1
InChIKeyATIBPPUAZSNVEN-JOAKQRRISA-N
XLogP1.82
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The IUPAC name of (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide (CID 167150606) is (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide.
What is the SMILES notation for (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The canonical SMILES for (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is C/C=C/CN1C[C@@H](CC)Oc2ccncc2S1(=O)=O.
What is the InChIKey of (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
The InChIKey is ATIBPPUAZSNVEN-JOAKQRRISA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-5-8-15-10-11(4-2)18-12-6-7-14-9-13(12)19(15,16)17/h3,5-7,9,11H,4,8,10H2,1-2H3/b5-3+/t11-/m1/s1.
What are the key properties of (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide?
(4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide has a molecular weight of 282.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(E)-but-2-enyl]-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepine 1,1-dioxide is sourced from PubChem (CID 167150606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).