4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

C20H21N3O2S — CID 51189856

IUPAC4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2S/c1-4-11-22(13-15-8-7-12-26-15)20(25)18-16-9-5-6-10-17(16)19(24)23(21-18)14(2)3/h4-10,12,14H,1,11,13H2,2-3H3
InChIKeyQTVCCCFBCXNIDA-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.87
Rot. Bonds6

About 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide

4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (PubChem CID 51189856) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
PubChem CID51189856
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C20H21N3O2S/c1-4-11-22(13-15-8-7-12-26-15)20(25)18-16-9-5-6-10-17(16)19(24)23(21-18)14(2)3/h4-10,12,14H,1,11,13H2,2-3H3
InChIKeyQTVCCCFBCXNIDA-UHFFFAOYSA-N
XLogP3.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 55389136
N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide
CID 94482644
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55384607
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
N-benzyl-4-oxo-3-propan-2-yl-N-propylphthalazine-1-carboxamide
CID 51158044
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 18193542
2-[2-oxo-2-[prop-2-enyl(thiophen-2-ylmethyl)amino]ethyl]sulfanylpropanoic acid
CID 43238313
2-(2-aminophenyl)sulfanyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 43248896
2-(1-hydroxypropan-2-ylsulfanyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 113244573
N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55921712
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
N-ethyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 94489587

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide (CID 51189856) is 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is C=CCN(Cc1cccs1)C(=O)c1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
The InChIKey is QTVCCCFBCXNIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-11-22(13-15-8-7-12-26-15)20(25)18-16-9-5-6-10-17(16)19(24)23(21-18)14(2)3/h4-10,12,14H,1,11,13H2,2-3H3.
What are the key properties of 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide?
4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide is sourced from PubChem (CID 51189856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).