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

C13H15NO6S — CID 59445885

IUPAC(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
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)/t9-,10-/m0/s1
InChIKeyWTUACPBQFLWPHF-UWVGGRQHSA-N
MW313.33 g/mol
LogP1.43
Rot. Bonds5

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

(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid (PubChem CID 59445885) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid.

Molecular Properties

Compound Name(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
PubChem CID59445885
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid
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)/t9-,10-/m0/s1
InChIKeyWTUACPBQFLWPHF-UWVGGRQHSA-N
XLogP1.43
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-sulfinic acid?
The IUPAC name of (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid (CID 59445885) is (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid.
What is the SMILES notation for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid?
The canonical SMILES for (3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid 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-sulfinic acid?
The InChIKey is WTUACPBQFLWPHF-UWVGGRQHSA-N. 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)/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-sulfinic acid?
(3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydropyridine-1-sulfinic acid has a molecular weight of 313.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-sulfinic acid is sourced from PubChem (CID 59445885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).