N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C21H25N3O2S — CID 55921712

IUPACN-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)CC(NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C21H25N3O2S/c1-13(2)12-17(18-10-7-11-27-18)22-20(25)19-15-8-5-6-9-16(15)21(26)24(23-19)14(3)4/h5-11,13-14,17H,12H2,1-4H3,(H,22,25)
InChIKeyWKEAXZFDFIIMQK-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.56
Rot. Bonds6

About N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 55921712) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID55921712
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)CC(NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1cccs1
InChIInChI=1S/C21H25N3O2S/c1-13(2)12-17(18-10-7-11-27-18)22-20(25)19-15-8-5-6-9-16(15)21(26)24(23-19)14(3)4/h5-11,13-14,17H,12H2,1-4H3,(H,22,25)
InChIKeyWKEAXZFDFIIMQK-UHFFFAOYSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide
CID 94482644
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
N-[1-(4-methoxyphenyl)propyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78798678
N-methyl-4-oxo-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]phthalazine-1-carboxamide
CID 78840085
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55357347
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
N-[(Z)-(3-methyl-1-phenylbutylidene)amino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9465003
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3285548
1-methyl-N-[(1S)-3-methyl-1-thiophen-2-ylbutyl]-6-oxopyridine-3-carboxamide
CID 95295495
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 55921712) is N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)CC(NC(=O)c1nn(C(C)C)c(=O)c2ccccc12)c1cccs1.
What is the InChIKey of N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is WKEAXZFDFIIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-13(2)12-17(18-10-7-11-27-18)22-20(25)19-15-8-5-6-9-16(15)21(26)24(23-19)14(3)4/h5-11,13-14,17H,12H2,1-4H3,(H,22,25).
What are the key properties of N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 55921712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).