N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide

C19H21N3O2S — CID 94482644

IUPACN-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(C)[C@@H](C)c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C19H21N3O2S/c1-12(2)22-18(23)15-9-6-5-8-14(15)17(20-22)19(24)21(4)13(3)16-10-7-11-25-16/h5-13H,1-4H3/t13-/m0/s1
InChIKeyXTNKHJJQAXNZPJ-ZDUSSCGKSA-N
MW355.46 g/mol
LogP3.87
Rot. Bonds4

About N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide

N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide (PubChem CID 94482644) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide
PubChem CID94482644
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N(C)[C@@H](C)c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C19H21N3O2S/c1-12(2)22-18(23)15-9-6-5-8-14(15)17(20-22)19(24)21(4)13(3)16-10-7-11-25-16/h5-13H,1-4H3/t13-/m0/s1
InChIKeyXTNKHJJQAXNZPJ-ZDUSSCGKSA-N
XLogP3.87
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methyl-1-thiophen-2-ylbutyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55921712
4-oxo-3-propan-2-yl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 51189856
4-amino-N,1-dimethyl-N-(1-thiophen-2-ylethyl)pyrazole-3-carboxamide
CID 65354170
2-propan-2-yl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phthalazin-1-one
CID 2551523
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 51143628
4-oxo-N-(oxolan-2-ylmethyl)-3-propan-2-yl-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 55389136
3,6-dichloro-N-methyl-N-(1-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 42923047
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55357347
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
2-propan-2-yl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phthalazin-1-one
CID 51306307
N-benzyl-4-oxo-3-propan-2-yl-N-propylphthalazine-1-carboxamide
CID 51158044

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide?
The IUPAC name of N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide (CID 94482644) is N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide.
What is the SMILES notation for N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide?
The canonical SMILES for N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide is CC(C)n1nc(C(=O)N(C)[C@@H](C)c2cccs2)c2ccccc2c1=O.
What is the InChIKey of N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide?
The InChIKey is XTNKHJJQAXNZPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12(2)22-18(23)15-9-6-5-8-14(15)17(20-22)19(24)21(4)13(3)16-10-7-11-25-16/h5-13H,1-4H3/t13-/m0/s1.
What are the key properties of N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide?
N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-3-propan-2-yl-N-[(1S)-1-thiophen-2-ylethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 94482644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).