(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate

C13H14NO6S- — CID 59445884

IUPAC(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)[O-])C=C[C@@H]1c1ccco1
InChIInChI=1S/C13H15NO6S/c1-2-19-12(15)8-10-9(11-4-3-7-20-11)5-6-14(13(10)16)21(17)18/h3-7,9-10H,2,8H2,1H3,(H,17,18)/p-1/t9-,10-/m0/s1
InChIKeyWTUACPBQFLWPHF-UWVGGRQHSA-M
MW312.32 g/mol
LogP1.08
Rot. Bonds5

About (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate

(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate (PubChem CID 59445884) has the molecular formula C13H14NO6S- and a molecular weight of 312.32 g/mol. Its IUPAC name is (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate.

Molecular Properties

Compound Name(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate
PubChem CID59445884
Molecular FormulaC13H14NO6S-
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate
SMILESCCOC(=O)C[C@@H]1C(=O)N(S(=O)[O-])C=C[C@@H]1c1ccco1
InChIInChI=1S/C13H15NO6S/c1-2-19-12(15)8-10-9(11-4-3-7-20-11)5-6-14(13(10)16)21(17)18/h3-7,9-10H,2,8H2,1H3,(H,17,18)/p-1/t9-,10-/m0/s1
InChIKeyWTUACPBQFLWPHF-UWVGGRQHSA-M
XLogP1.08
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
The IUPAC name of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate (CID 59445884) is (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate.
What is the SMILES notation for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
The canonical SMILES for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate is CCOC(=O)C[C@@H]1C(=O)N(S(=O)[O-])C=C[C@@H]1c1ccco1.
What is the InChIKey of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
The InChIKey is WTUACPBQFLWPHF-UWVGGRQHSA-M. The full InChI is InChI=1S/C13H15NO6S/c1-2-19-12(15)8-10-9(11-4-3-7-20-11)5-6-14(13(10)16)21(17)18/h3-7,9-10H,2,8H2,1H3,(H,17,18)/p-1/t9-,10-/m0/s1.
What are the key properties of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate?
(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate has a molecular weight of 312.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinate is sourced from PubChem (CID 59445884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).