(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate

C15H21N2O3S- — CID 146174862

IUPAC(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)C(C)(C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C15H22N2O3S/c1-6-8-12-9-13(10-16-11(3)18)15(4,5)17(21(19)20)14(12)7-2/h6-9H,1,10H2,2-5H3,(H,16,18)(H,19,20)/p-1/b12-8-,14-7+
InChIKeyDDERAYZKNOGSTM-GLKCHUTISA-M
MW309.41 g/mol
LogP1.95
Rot. Bonds4

About (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate

(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate (PubChem CID 146174862) has the molecular formula C15H21N2O3S- and a molecular weight of 309.41 g/mol. Its IUPAC name is (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate.

Molecular Properties

Compound Name(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate
PubChem CID146174862
Molecular FormulaC15H21N2O3S-
Molecular Weight309.41 g/mol
Exact Mass309.13
IUPAC Name(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)C(C)(C)N(S(=O)[O-])/C1=C/C
InChIInChI=1S/C15H22N2O3S/c1-6-8-12-9-13(10-16-11(3)18)15(4,5)17(21(19)20)14(12)7-2/h6-9H,1,10H2,2-5H3,(H,16,18)(H,19,20)/p-1/b12-8-,14-7+
InChIKeyDDERAYZKNOGSTM-GLKCHUTISA-M
XLogP1.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.95
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 (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate?
The IUPAC name of (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate (CID 146174862) is (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate.
What is the SMILES notation for (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate?
The canonical SMILES for (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate is C=C/C=C1/C=C(CNC(C)=O)C(C)(C)N(S(=O)[O-])/C1=C/C.
What is the InChIKey of (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate?
The InChIKey is DDERAYZKNOGSTM-GLKCHUTISA-M. The full InChI is InChI=1S/C15H22N2O3S/c1-6-8-12-9-13(10-16-11(3)18)15(4,5)17(21(19)20)14(12)7-2/h6-9H,1,10H2,2-5H3,(H,16,18)(H,19,20)/p-1/b12-8-,14-7+.
What are the key properties of (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate?
(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate has a molecular weight of 309.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2,2-dimethyl-5-prop-2-enylidenepyridine-1-sulfinate is sourced from PubChem (CID 146174862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).