N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C23H23N3O2S — CID 112836964

IUPACN-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCCc2csc3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O2S/c1-15(2)13-26-23(28)19-9-4-3-8-18(19)21(25-26)22(27)24-12-11-16-14-29-20-10-6-5-7-17(16)20/h3-10,14-15H,11-13H2,1-2H3,(H,24,27)
InChIKeyJZYAOSBKZKTFSF-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.24
Rot. Bonds6

About N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 112836964) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID112836964
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NCCc2csc3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O2S/c1-15(2)13-26-23(28)19-9-4-3-8-18(19)21(25-26)22(27)24-12-11-16-14-29-20-10-6-5-7-17(16)20/h3-10,14-15H,11-13H2,1-2H3,(H,24,27)
InChIKeyJZYAOSBKZKTFSF-UHFFFAOYSA-N
XLogP4.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 78767432
3-(2-methylpropyl)-4-oxo-N-(thiophen-2-ylmethyl)phthalazine-1-carboxamide
CID 9320304
N-(3-amino-2-methylpropyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide;hydrochloride
CID 119997836
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51222711
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
CID 119253300
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-(2-methylpropyl)-4-oxo-N-pyridin-2-ylphthalazine-1-carboxamide
CID 51194000
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 112836964) is N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NCCc2csc3ccccc23)c2ccccc2c1=O.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is JZYAOSBKZKTFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-15(2)13-26-23(28)19-9-4-3-8-18(19)21(25-26)22(27)24-12-11-16-14-29-20-10-6-5-7-17(16)20/h3-10,14-15H,11-13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 112836964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).