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

C14H20N2O3S — CID 146175055

IUPAC(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid
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)/b12-7-,14-6+/t10-/m1/s1
InChIKeyWPWTZVOOFPTGHH-WNMPEVOZSA-N
MW296.39 g/mol
LogP1.91
Rot. Bonds4

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

(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid (PubChem CID 146175055) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid.

Molecular Properties

Compound Name(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid
PubChem CID146175055
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid
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)/b12-7-,14-6+/t10-/m1/s1
InChIKeyWPWTZVOOFPTGHH-WNMPEVOZSA-N
XLogP1.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-sulfinic acid?
The IUPAC name of (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid (CID 146175055) is (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid.
What is the SMILES notation for (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid?
The canonical SMILES for (2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid 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-sulfinic acid?
The InChIKey is WPWTZVOOFPTGHH-WNMPEVOZSA-N. 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)/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-sulfinic acid?
(2R,5Z,6E)-3-(acetamidomethyl)-6-ethylidene-2-methyl-5-prop-2-enylidene-2H-pyridine-1-sulfinic acid has a molecular weight of 296.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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-sulfinic acid is sourced from PubChem (CID 146175055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).