(Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide

C19H21N3O2S2 — CID 146180888

IUPAC(Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide
SMILESCCCC(=O)/C(Sc1ccccn1)=C(/Sc1ccccn1)C(=O)N(C)C
InChIInChI=1S/C19H21N3O2S2/c1-4-9-14(23)17(25-15-10-5-7-12-20-15)18(19(24)22(2)3)26-16-11-6-8-13-21-16/h5-8,10-13H,4,9H2,1-3H3/b18-17-
InChIKeyYLKLLZVISUGTDN-ZCXUNETKSA-N
MW387.53 g/mol
LogP4.03
Rot. Bonds8

About (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide

(Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide (PubChem CID 146180888) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide.

Molecular Properties

Compound Name(Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide
PubChem CID146180888
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name(Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide
SMILESCCCC(=O)/C(Sc1ccccn1)=C(/Sc1ccccn1)C(=O)N(C)C
InChIInChI=1S/C19H21N3O2S2/c1-4-9-14(23)17(25-15-10-5-7-12-20-15)18(19(24)22(2)3)26-16-11-6-8-13-21-16/h5-8,10-13H,4,9H2,1-3H3/b18-17-
InChIKeyYLKLLZVISUGTDN-ZCXUNETKSA-N
XLogP4.03
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide with MolForge

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Related Compounds

S-pyridin-2-yl octanethioate
CID 13265438
1-(pyridin-2-yldisulfanyl)propan-2-one
CID 88565959
(E)-1-pyridin-2-ylsulfanylprop-1-en-1-ol
CID 88974349
S-pyridin-2-yl pyridine-2-carbothioate
CID 121216656
S-pyridin-2-yl pent-4-ynethioate
CID 58762612
2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid
CID 114987627
S-pyridin-2-yl 3-(2-methoxyethoxy)propanethioate
CID 59992616
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675
N-ethyl-N-(pyridin-2-ylsulfanylmethyl)ethanamine
CID 12657317
1-[methyl(pyridin-2-ylmethyl)amino]pentan-2-one
CID 62043779
N-[cyano(pyridin-2-yl)methyl]-N-methylbutanamide
CID 82113915
3,3-dimethyl-1-(pyridin-2-yldisulfanyl)butan-2-one;ethene
CID 158904952

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide?
The IUPAC name of (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide (CID 146180888) is (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide.
What is the SMILES notation for (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide?
The canonical SMILES for (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide is CCCC(=O)/C(Sc1ccccn1)=C(/Sc1ccccn1)C(=O)N(C)C.
What is the InChIKey of (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide?
The InChIKey is YLKLLZVISUGTDN-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-4-9-14(23)17(25-15-10-5-7-12-20-15)18(19(24)22(2)3)26-16-11-6-8-13-21-16/h5-8,10-13H,4,9H2,1-3H3/b18-17-.
What are the key properties of (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide?
(Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide has a molecular weight of 387.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N-dimethyl-4-oxo-2,3-bis(pyridin-2-ylsulfanyl)hept-2-enamide is sourced from PubChem (CID 146180888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).