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

C13H17N2O3S- — CID 146174939

IUPAC(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H18N2O3S/c1-4-6-12-7-11(8-14-10(3)16)9-15(19(17)18)13(12)5-2/h4-7H,1,8-9H2,2-3H3,(H,14,16)(H,17,18)/p-1/b12-6-,13-5+
InChIKeyNQQMAKXMUUUWOY-VKQOEWNXSA-M
MW281.36 g/mol
LogP1.17
Rot. Bonds4

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

(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate (PubChem CID 146174939) has the molecular formula C13H17N2O3S- and a molecular weight of 281.36 g/mol. Its IUPAC name is (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate.

Molecular Properties

Compound Name(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate
PubChem CID146174939
Molecular FormulaC13H17N2O3S-
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)CN(S(=O)[O-])/C1=C/C
InChIInChI=1S/C13H18N2O3S/c1-4-6-12-7-11(8-14-10(3)16)9-15(19(17)18)13(12)5-2/h4-7H,1,8-9H2,2-3H3,(H,14,16)(H,17,18)/p-1/b12-6-,13-5+
InChIKeyNQQMAKXMUUUWOY-VKQOEWNXSA-M
XLogP1.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.17
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-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
The IUPAC name of (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate (CID 146174939) is (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate.
What is the SMILES notation for (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
The canonical SMILES for (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate is C=C/C=C1/C=C(CNC(C)=O)CN(S(=O)[O-])/C1=C/C.
What is the InChIKey of (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
The InChIKey is NQQMAKXMUUUWOY-VKQOEWNXSA-M. The full InChI is InChI=1S/C13H18N2O3S/c1-4-6-12-7-11(8-14-10(3)16)9-15(19(17)18)13(12)5-2/h4-7H,1,8-9H2,2-3H3,(H,14,16)(H,17,18)/p-1/b12-6-,13-5+.
What are the key properties of (5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate?
(5Z,6E)-3-(acetamidomethyl)-6-ethylidene-5-prop-2-enylidene-2H-pyridine-1-sulfinate has a molecular weight of 281.36 g/mol, XLogP of 1.17, 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-5-prop-2-enylidene-2H-pyridine-1-sulfinate is sourced from PubChem (CID 146174939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).