(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C22H18N4O2S — CID 121049481

IUPAC(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C22H18N4O2S/c27-21(10-9-17-6-4-12-29-17)24-14-20-18-7-1-2-8-19(18)22(28)26(25-20)15-16-5-3-11-23-13-16/h1-13H,14-15H2,(H,24,27)/b10-9+
InChIKeySKRAAFAJADAMTQ-MDZDMXLPSA-N
MW402.48 g/mol
LogP3.23
Rot. Bonds6

About (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 121049481) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID121049481
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C22H18N4O2S/c27-21(10-9-17-6-4-12-29-17)24-14-20-18-7-1-2-8-19(18)22(28)26(25-20)15-16-5-3-11-23-13-16/h1-13H,14-15H2,(H,24,27)/b10-9+
InChIKeySKRAAFAJADAMTQ-MDZDMXLPSA-N
XLogP3.23
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 71779525
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
CID 121049623
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049708
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049468

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 121049481) is (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12.
What is the InChIKey of (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SKRAAFAJADAMTQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-21(10-9-17-6-4-12-29-17)24-14-20-18-7-1-2-8-19(18)22(28)26(25-20)15-16-5-3-11-23-13-16/h1-13H,14-15H2,(H,24,27)/b10-9+.
What are the key properties of (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 402.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 121049481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).