2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C23H20N4O5S — CID 4014916

IUPAC2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H20N4O5S/c1-15-5-4-6-18(11-15)32-22-19(23(29)27-9-3-2-7-20(27)26-22)12-16(13-24)21(28)25-17-8-10-33(30,31)14-17/h2-7,9,11-12,17H,8,10,14H2,1H3,(H,25,28)
InChIKeyGIWBBNTXTJTIQG-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.01
Rot. Bonds5

About 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 4014916) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
PubChem CID4014916
Molecular FormulaC23H20N4O5S
Molecular Weight464.50 g/mol
Exact Mass464.12
IUPAC Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
SMILESCc1cccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H20N4O5S/c1-15-5-4-6-18(11-15)32-22-19(23(29)27-9-3-2-7-20(27)26-22)12-16(13-24)21(28)25-17-8-10-33(30,31)14-17/h2-7,9,11-12,17H,8,10,14H2,1H3,(H,25,28)
InChIKeyGIWBBNTXTJTIQG-UHFFFAOYSA-N
XLogP2.01
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5159885
(E)-2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 6891144
2-cyano-3-[2-(2,4-dichlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4318307
(Z)-2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 5420765
2-cyano-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3449971
2-[[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]propanedinitrile
CID 3704634
3-[2-(4-chlorophenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 3994347
(E)-2-cyano-N-cyclopentyl-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2011782
(E)-2-cyano-N-cyclohexyl-3-[2-(2-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
CID 2005296
(Z)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18838565
2-cyano-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-methylprop-2-enamide
CID 3874486
(Z)-2-cyano-3-[2-(4-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(2-methylphenyl)prop-2-enamide
CID 18838305

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 4014916) is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is Cc1cccc(Oc2nc3ccccn3c(=O)c2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
The InChIKey is GIWBBNTXTJTIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-15-5-4-6-18(11-15)32-22-19(23(29)27-9-3-2-7-20(27)26-22)12-16(13-24)21(28)25-17-8-10-33(30,31)14-17/h2-7,9,11-12,17H,8,10,14H2,1H3,(H,25,28).
What are the key properties of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 464.50 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 4014916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).