(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate

C14H19N2O3S- — CID 146175054

IUPAC(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)[C@@H](C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C14H20N2O3S/c1-5-7-12-8-13(9-15-11(4)17)10(3)16(20(18)19)14(12)6-2/h5-8,10H,1,9H2,2-4H3,(H,15,17)(H,18,19)/p-1/b12-7-,14-6+/t10-/m1/s1
InChIKeyWPWTZVOOFPTGHH-WNMPEVOZSA-M
MW295.38 g/mol
LogP1.56
Rot. Bonds4

About (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate

(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate (PubChem CID 146175054) has the molecular formula C14H19N2O3S- and a molecular weight of 295.38 g/mol. Its IUPAC name is (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate.

Molecular Properties

Compound Name(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate
PubChem CID146175054
Molecular FormulaC14H19N2O3S-
Molecular Weight295.38 g/mol
Exact Mass295.11
IUPAC Name(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)[C@@H](C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C14H20N2O3S/c1-5-7-12-8-13(9-15-11(4)17)10(3)16(20(18)19)14(12)6-2/h5-8,10H,1,9H2,2-4H3,(H,15,17)(H,18,19)/p-1/b12-7-,14-6+/t10-/m1/s1
InChIKeyWPWTZVOOFPTGHH-WNMPEVOZSA-M
XLogP1.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
The IUPAC name of (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate (CID 146175054) is (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate.
What is the SMILES notation for (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
The canonical SMILES for (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate is C=C/C=C1/C=C(CNC(C)=O)[C@@H](C)N(S(=O)[O-])/C1=C/C.
What is the InChIKey of (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
The InChIKey is WPWTZVOOFPTGHH-WNMPEVOZSA-M. The full InChI is InChI=1S/C14H20N2O3S/c1-5-7-12-8-13(9-15-11(4)17)10(3)16(20(18)19)14(12)6-2/h5-8,10H,1,9H2,2-4H3,(H,15,17)(H,18,19)/p-1/b12-7-,14-6+/t10-/m1/s1.
What are the key properties of (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate has a molecular weight of 295.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinate is sourced from PubChem (CID 146175054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).