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

C14H17N2O3S- — CID 146174792

IUPAC(5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C14H18N2O3S/c1-4-6-13-8-12(9-15-11(3)17)10-16(20(18)19)14(13)7-5-2/h4-8H,1-2,9-10H2,3H3,(H,15,17)(H,18,19)/p-1/b13-6-,14-7+
InChIKeyHPYSNBOTJILBCB-SBLPDQQFSA-M
MW293.37 g/mol
LogP1.34
Rot. Bonds5

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

(5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate (PubChem CID 146174792) has the molecular formula C14H17N2O3S- and a molecular weight of 293.37 g/mol. Its IUPAC name is (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate.

Molecular Properties

Compound Name(5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate
PubChem CID146174792
Molecular FormulaC14H17N2O3S-
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name(5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate
SMILESC=C/C=C1/C=C(CNC(C)=O)CN(S(=O)[O-])/C1=C/C=C
InChIInChI=1S/C14H18N2O3S/c1-4-6-13-8-12(9-15-11(3)17)10-16(20(18)19)14(13)7-5-2/h4-8H,1-2,9-10H2,3H3,(H,15,17)(H,18,19)/p-1/b13-6-,14-7+
InChIKeyHPYSNBOTJILBCB-SBLPDQQFSA-M
XLogP1.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.34
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)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate?
The IUPAC name of (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate (CID 146174792) is (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate.
What is the SMILES notation for (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate?
The canonical SMILES for (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate is C=C/C=C1/C=C(CNC(C)=O)CN(S(=O)[O-])/C1=C/C=C.
What is the InChIKey of (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate?
The InChIKey is HPYSNBOTJILBCB-SBLPDQQFSA-M. The full InChI is InChI=1S/C14H18N2O3S/c1-4-6-13-8-12(9-15-11(3)17)10-16(20(18)19)14(13)7-5-2/h4-8H,1-2,9-10H2,3H3,(H,15,17)(H,18,19)/p-1/b13-6-,14-7+.
What are the key properties of (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate?
(5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate has a molecular weight of 293.37 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2H-pyridine-1-sulfinate is sourced from PubChem (CID 146174792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).