(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide

C21H21N3O2S — CID 71779525

IUPAC(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O2S/c25-20(12-11-16-8-5-13-27-16)22-14-19-17-9-3-4-10-18(17)21(26)24(23-19)15-6-1-2-7-15/h3-5,8-13,15H,1-2,6-7,14H2,(H,22,25)/b12-11+
InChIKeySSXAGPHDTBCWAN-VAWYXSNFSA-N
MW379.49 g/mol
LogP3.90
Rot. Bonds5

About (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 71779525) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID71779525
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O2S/c25-20(12-11-16-8-5-13-27-16)22-14-19-17-9-3-4-10-18(17)21(26)24(23-19)15-6-1-2-7-15/h3-5,8-13,15H,1-2,6-7,14H2,(H,22,25)/b12-11+
InChIKeySSXAGPHDTBCWAN-VAWYXSNFSA-N
XLogP3.90
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90490216
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90490167
(E)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 121049481
(E)-N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 71797562
2-(4-chlorophenyl)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]acetamide
CID 90490236
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-propylpentanamide
CID 90490148
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea
CID 90490351
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(4-methylphenyl)urea
CID 90490320
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(2-methylphenoxy)acetamide
CID 90490226
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 71779519
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-fluorobenzamide
CID 90490188
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3,4,5-trimethoxybenzamide
CID 71779529

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide (CID 71779525) is (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCc1nn(C2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SSXAGPHDTBCWAN-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(12-11-16-8-5-13-27-16)22-14-19-17-9-3-4-10-18(17)21(26)24(23-19)15-6-1-2-7-15/h3-5,8-13,15H,1-2,6-7,14H2,(H,22,25)/b12-11+.
What are the key properties of (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 379.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 71779525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).